data_mmcif_investigation.dic

_datablock.id           mmcif_investigation.dic
_datablock.description  
;
     This data block holds the Investigation dictionary for capturing metadata for related datasets.
     This dictionary is based on data categories found in the PDBx/mmCIF dictionary (http://mmcif.wwpdb.org).
     This data block includes Ligand screening (e.g. Fragment libraries) investigation dictionary.
;

#
_dictionary.title         mmcif_investigation.dic
_dictionary.datablock_id  mmcif_investigation.dic
_dictionary.version       1.0.6.1
#
loop_
_dictionary_history.version
_dictionary_history.update
_dictionary_history.revision
0.1      2012-04-11  
;
  Changes (JW):
  + Initial version
;
  
0.2      2012-05-02  
;
  Changes (JW):
  + Remove author relationship
;
  
0.3      2012-09-01  
;
  Changes (JW):
  + Adjust data types
;
  
0.4      2022-10-18  
;
  Changes (EP):
  + Version separated from core dictonary. Many intermediate versions took place.
;
  
1.0.0    2022-06-30  
;
  Changes (JT)
  + Initial collation of mmcif_pdbx and mmcif_ma categories
;
  
1.0.1    2022-06-31  
;
  Changes (JT)
  + Corrections made to parent:child links and mandatory items
;
  
1.0.2    2022-07-12  
;
  Changes (JT)
  + Namespace changes for investigation files.
;
  
1.0.3    2022-07-15  
;
  Changes (JT)
  + Added references to in silico methods and DBs
;
  
1.0.4    2022-01-12  
;
  Changes (GE)
  + Added "instance_id" to pdbx_investigation_exp so for one experimemt_id can have a BMRB / EMDB code and PDB code.
  + Corrections made to parent:child links, key items and mandatory items
  + Added: _category_group.id to further clarify "investigation_group" vs "fraghub group" categories
  + Changed data items in _pdbx_investigation category
  + The _pdbx_investigation categories have been more standardized and now all included term the "pdbx_investigation"
    e.g. pdbi has been replaced with pdbx_investigation
  + Changed:
    _pdbx_entity_poly          --> _pdbx_investigation_entity_poly
    _pdbx_entity_poly_link     --> _pdbx_investigation_poly_descript
    _pdbx_entity_nonpoly       --> _pdbx_investigation_entity_nonpoly
    _pdbx_entity_nonpoly_link  --> _pdbx_investigation_nonpoly_descript
  + _pdbx_investigation_exp.exp_method is now "line" instead of "text"
  + The _fraghub_investigation cateories have been more standardized and now all included term the "fraghub_investigation".
  + Changed:
    _fraghub_investigation_frag_screening_exp --> _fraghub_investigation_screening_exp
    _fraghub_entity_frag_library_link         --> _fraghub_investigation_screen_descript
    _fraghub_entity_frag_library              --> _fraghub_investigation_entity_screen
    _pdbx_investigation_series                --> _fraghub_investigation_series
    _pdbx_investigation_campaign              --> _fraghub_investigation_campaign
;
  
1.0.4.5  2022-02-14  
;
Minor changes (GE)
  + Corrections made to parent:child links, key items and mandatory items
  + Url examples include either https or http
;
  
1.0.4.6  2022-12-12  
;
Changes (GE)
  + Multiple corrections
  + Corrections made to parent:child links, key items and mandatory items
  + Added to _item_type_list and added _item_units_list, etc (from mmcif_pdbx_v50)
;
  
1.0.4.7  2024-02-08  
;
  Minor changes (GE):
  + Changed from:
    _pdbx_fraghub_investigation_campaign.pipeline_verison
    to:
    _pdbx_fraghub_investigation_campaign.pipeline-verison
  + Enumeration list expanded for pdbx _fraghub_investigation_campaign.facility
    (also: changed _item_type.code to line from code)
  + Made non-mandatory: 
    _pdbx_fraghub_investigation_screening_result.fraglib_component_id
    _pdbx_fraghub_investigation_screening_exp.exp_acc
  + Added to category:
    _pdbx_fraghub_investigation_screening_exp
    to:
    _pdbx_fraghub_investigation_screening_exp.archive_db_acc
  + In _pdbx_fraghub_investigation_screening_exp.exp_method: 
    changed from:
    EM to:
    "ELECTRON MICROSCOPY"
    (also fixed mispelling in enumeration)
;
  
1.0.4.8  2024-09-10  
;
  Minor changes (GE):
  + Added / changed enumerated list of libraries in _pdbx_fraghub_investigation_series.fragment_lib
  + Added new items to _pdbx_fraghub_investigation_fraglib_component for: 
   - inchikey_descriptor (manditory)
   - authors_SMILES (this item maybe removed -- added to test usefulness of capturing authors SMILES but need to discuss as not standardized) 
  + Changed items to _pdbx_fraghub_investigation_fraglib_component for: 
   - inchi_descriptor (not required)   
  + Added new item to _pdbx_investigation_entity_nonpoly for: 
   - inchikey_descriptor (manditory) 
  + Changed items to _pdbx_investigation_entity_nonpoly for:  
   - inchi_descriptor (not required)
;
  
1.0.4.9  2024-09-10  
;
  Minor changes (ge):
  + Added / changed enumerated list of libraries in _pdbx_fraghub_investigation_series.fragment_lib
  + Changed items to _pdbx_fraghub_investigation_fraglib_component for: 
   - inchi_descriptor (not required)   
  + Added new item to _pdbx_investigation_entity_nonpoly for: 
   - inchikey_descriptor (manditory) 
  + Changed items to _pdbx_investigation_entity_nonpoly for:  
   - inchi_descriptor (not required)
;
  
1.0.5    2025-04-11  
;
  Changes (ge):
  + Updated description for _pdbx_fraghub_investigation_series category.
  + Added / changed enumerated list of libraries in _pdbx_fraghub_investigation_series.fragment_lib
  + Added new items to _pdbx_fraghub_investigation_series to capture providence of fragment library identification: 
   - fragment_lib_purchase_year
   - fragment_lib_identification_method
  + Added new items to _pdbx_fraghub_investigation_fraglib_component to better capture chemical descriptors providence: 
   - isomeric_smiles
   - isomeric_smiles_program
   - isomeric_smiles_program_version
   - inchi_descriptor_program
   - inchi_descriptor_program_version
   - inchikey_descriptor_program
   - inchikey_descriptor_program_version
  + Added new item to _pdbx_investigation_entity_nonpoly for: 
   - isomeric_smiles
   - isomeric_smiles_program
   - isomeric_smiles_program_version
   - inchi_descriptor_program
   - inchi_descriptor_program_version
   - inchikey_descriptor_program
   - inchikey_descriptor_program_version
  + Updated item description in _pdbx_fraghub_investigation_fraglib_component and _pdbx_investigation_entity_nonpoly of:
   - name
   - cas_identifier
;
  
1.0.6    2025-08-30  
;
  Changes (ge):
  + Changed (fraghub to ligscreen changes): 
    _pdbx_fraghub_investigation_lib_component_mix                         -->   _pdbx_ligscreen_investigation_lib_component_mix
    _pdbx_fraghub_investigation_lib_component_mix.frag_component_id       -->   _pdbx_ligscreen_investigation_lib_component_mix.lib_component_id
    _pdbx_fraghub_investigation_lib_component                             -->   _pdbx_ligscreen_investigation_lib_component
    _pdbx_fraghub_investigation_campaign                                  -->   _pdbx_ligscreen_investigation_campaign
    _pdbx_fraghub_investigation_series                                    -->   _pdbx_ligscreen_investigation_series 
    _pdbx_fraghub_investigation_screening_exp                             -->   _pdbx_ligscreen_investigation_screening_exp
    _pdbx_fraghub_investigation_screening_exp.frag_component_mix_id       -->   _pdbx_fraghub_investigation_screening_exp.lib_component_mix_id
  + Changed to "Ligand Screening" from "Fragment Screening" in the enumerated options listed under _pdbx_investigation.type 
  + Changed to "ligscreen" from "fraghub" in the enumerated options listed under _pdbx_investigation.db
  + Updated _category_examples section appropriately in _pdbx_investigation.
  + Updated category and item descriptions section appropriately to address the dictionary being relevant to all ligand screens (not just fragment screens).
  + Various small fixes:
    - _pdbx_investigation.project --> _pdbx_investigation.project_id 
    - _pdbx_investigation_focus.component_id --> _pdbx_investigation_focus.key_component_id
    - _pdbx_ligscreen_investigation_campaign.pipeline-version --> _pdbx_ligscreen_investigation_campaign.pipeline_version
    - in _pdbx_investigation_archived_data.archive_db_name enumeration list changed PDB-DEV to PDB-IHM
  + Admin-type fixes:
    - removed, or replaced with mmcif_investigation.dic, instances of mmcif_pdbx_audit_support-extension.dic (old name for dictionary)
    - added _item_enumeration.name in all enumeration lists for items
  + To capture history of ligand screening and time-resolved seperately in future --> changed PDBX_DICTIONARY_COMPONENT and PDBX_DICTIONARY_COMPONENT_HISTORY categories
    For PDBX_DICTIONARY_COMPONENT_HISTORY category added placeholder info for dictionary_component_id:
    - mmcif_investigation_timeresolved.dic
    - mmcif_investigation_ligscreen.dic (replacing mmcif_investigation_fraghub.dic)
  + Updated to mmcif_investigation.dic
    - _datablock.id 
    - _dictionary.title        
    - _dictionary.datablock_id 
  + Reclassify the category_group appropriately, with the following groups:
    - investigation_group
    - investigation_sample_group (new category group)
    - ligscreen_group (changed from "fraghub_group" as id in CATEGORY_GROUP_LIST category)
  + Removed the following categories (and associated items)
    - _citation
    - _citation_author
    - _pdbx_audit
    - _pdbx_audit_support
    - _pdbx_investigation_status
    - _contact_author
  + Added category: PDBX_LIGSCREEN_INVESTIGATION_AUTHOR, including the following items:
    - campaign_id
    - investigation_id
    - ordinal
    - name
    - identifier_orcid
   + Added items to ITEM_TYPE_LIST category, with the following new _item_type_list.code:
    - inchi
    - inchikey
    - yyyy
   + Updated items in PDBX_INVESTIGATION_ENTITY_POLY
    - item changed: seq_one_letter_code --> seq_one_letter_code_with_nstd
    - item added: seq_one_letter_code_sample
    - item removed: src_method
   + Additions were made to enable capture of biological entity information when protein / DNA / RNA sequence is unknown.
    - In PDBX_INVESTIGATION_SAMPLE category:
      = Changed _pdbx_investigation_sample.poly_descript_id so it is not a manditory item
      = Added New item _pdbx_investigation_sample.descript_id as a non-manditory item
    - New category called PDBX_INVESTIGATION_ENTITY, with items:
      = entity_id
      = poly_entity_id
      = src_method
      = src_organism_scientific
      = src_ncbi_taxonomy_id
    - New category called PDBX_INVESTIGATION_DESCRIPT, with items:
      = id
      = entity_id
;
  
1.0.6.1  2026-01-18  
;
  Changes (ge):
  + added value to _pdbx_ligscreen_investigation_campaign.proc_pipeline enumeration list:
   - value: XCE-XCA 
   - detail: "XChem Explorer and XChem Align"
  + added enumeration list _pdbx_ligscreen_investigation_screening_exp.data_deposited:
   - values: N, Y
   - detail: "No. Data is NOT deposited.", "Yes. Data is deposited"
  + _pdbx_ligscreen_investigation_screening_exp.data_deposited was updated from 'line' to 'code' (aka no space)
  + _pdbx_ligscreen_investigation_lib_component:
   - inchi_descriptor was update from 'text' to 'inchi'
   - inchikey was update from 'text' to 'inchikey'
  + for _pdbx_investigation_entity_nonpoly:
   - inchi_descriptor was update from 'text' to 'inchi'
   - inchikey was update from 'text' to 'inchikey'
  + for _pdbx_ligscreen_investigation_screening_result added: 
   - item reflns_res_high reports the high resolution cut-off used in data processing.
  + added new category _pdbx_ligscreen_investigation_audit_conform with the following items:
   - dict_name, dict_version, dict_location
  + added new category _pdbx_ligscreen_investigation_revision with the following items:
   - investigation_id, revision_ordinal, revision_date, revision_type, major_revision, minor_revision, revision_description
  + added new category _pdbx_ligscreen_investigation_revision_details with the following items:
   - ordinal, revision_ordinal, revision_category, revision_item
  + added new category _pdbx_ligscreen_investigation_software with the following items:
   - ordinal, name, version, version_year, contact_author, contact_author_email, location, language, mods, description, reference_DOI
;
  
#
loop_
_category_group_list.id
_category_group_list.parent_id
_category_group_list.description
inclusive_group             .                "The parent category group containing all of the data categories in the macromolecular dictionary."  
investigation_group         inclusive_group  "Categories that describe an investigation."  
investigation_sample_group  inclusive_group  "Categories that describe the sample details for datasets grouped by investigation."  
ligscreen_group             inclusive_group  "Categories that describe ligand screening investigations (e.g. fragment libraries, structure-activity-relationship (SAR) series."  
#
loop_
_item_type_list.code
_item_type_list.primitive_code
_item_type_list.construct
_item_type_list.detail
code                      char   
;[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*
;
  "Single word codes"  
ucode                     uchar  
;[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*
;
  "Single word codes (case insensitive)"  
line                      char   
;[ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
;
  "Multi-word items"  
uline                     uchar  
;[ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
;
  "Multi-word items (case insensitive)"  
text                      char   
;[ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
;
  "Multi-line text"  
int                       numb   "[+-]?[0-9]+"  "Signed integers"  
float                     numb   -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?  "Floating point numbers"  
positive_int              numb   "[1-9][0-9]*"  "Positive integers (1,2,3,...)"  
int-range                 numb   "[+-]?[0-9]+-[+-]?[0-9]+"  "Integer ranges"  
float-range               numb   -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(--?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)?  "Floating point ranges"  
name                      uchar  "_[_A-Za-z0-9]+[.][_A-Za-z0-9\<\>%/-]+"  "mmCIF data item names"  
idname                    uchar  "[_A-Za-z0-9]+"  "Simple identifiers"  
asym_id                   char   "[A-Za-z0-9]+"  "Chain or asymmetric unit identifiers"  
pdb_id                    char   ([1-9][A-Z0-9]{3}|PDB_[A-Z0-9]{8})  "PDB entry codes"  
emd_id                    char   EMD-[0-9]{4,}  "EMDB entry codes"  
yyyy-mm-dd                char   "[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]"  "Standard CIF date format"  
yyyy                      char   "[0-9]?[0-9]?[0-9][0-9]"  "Year only"  
yyyy-mm-dd:hh:mm          char   "[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?"  "Date with optional time"  
yyyy-mm-dd:hh:mm-flex     char   "[0-9][0-9][0-9][0-9](-[0-9]?[0-9])?(-[0-9][0-9])?(:[0-9]?[0-9]:[0-9][0-9])?"  "Flexible date-time format"  
date_dep                  char   ([1-9][0-9](([02468][048])|([13579][26]))-02-29)|[1-9][0-9][0-9][0-9]-((((0[1-9])|(1[0-2]))-((0[1-9])|(1[0-9])|(2[0-8])))|((((0[13578])|(1[02]))-31)|(((0[1,3-9])|(1[0-2]))-(29|30))))  "Validated deposition date"  
uchar1                    uchar  "[+]?[A-Za-z0-9]"  "Single character codes"  
uchar3                    uchar  "[+]?[A-Za-z0-9][A-Za-z0-9]?[A-Za-z0-9]?"  "Three character codes"  
uchar5                    uchar  "[+]?[A-Za-z0-9][A-Za-z0-9]?[A-Za-z0-9]?[A-Za-z0-9]?[A-Za-z0-9]?"  "Five character codes"  
code30                    char   .?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?  "String limited to 30 characters"  
email                     uchar  "[a-zA-Z0-9_.+-]+@[a-zA-Z0-9-]+\\.[a-zA-Z0-9.-]+"  "Email addresses"  
deposition_email          uchar  "[a-zA-Z0-9_.+-]+@[a-zA-Z0-9-]+\\.[a-zA-Z0-9.-]+"  "Deposition contact email"  
phone                     uchar  
;[_,.;:"&<>/\\{}'`~!@#$%A-Za-z0-9*|+-]*
;
  "Phone numbers"  
fax                       uchar  
;[_,.;:"&<>/\\{}'`~!@#$%A-Za-z0-9*|+-]*
;
  "Fax numbers"  
orcid_id                  char   "[0-9]{4}-[0-9]{4}-[0-9]{4}-([0-9]{3}X|[0-9]{4})"  "ORCID identifiers"  
citation_doi              char   10\\..*  "Citation DOI"  
exp_data_doi              char   10\\.[0-9]{4,9}/[-._;()/:A-Za-z0-9]+  "Experimental data DOI"  
inchi                     char   InChI=1S?/[A-Za-z0-9\\-\\+\\.,;()/]+  "InChI chemical identifiers"  
inchikey                  char   "[a-zA-Z]{14}-[a-zA-Z]{10}-[a-zA-Z]"  "InChI key identifiers"  
seq-one-letter-code       char   ([\\nUGPAVLIMCFYWHKRQNEDSTX]+|\\([0-9A-Z][0-9A-Z]?[0-9A-Z]?\\))+  "One-letter amino acid codes with modifications"  
sequence_dep              char   "[a-zA-Z0-9\\t \\r\\n\\v\\f\\(\\)]+$"  "Deposition sequence format"  
atcode                    char   
;[ _(),.;:"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
;
  "Atom name codes"  
symop                     char   ([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?  "Symmetry operation codes"  
symmetry_operation        char   "[-+0-9XxYyZ/ ]+,[-+0-9XxYyZ/ ]+,[-+0-9XxYyZ/ ]+"  "Symmetry operation expressions"  
point_symmetry            char   "[CD][1-9]|[CD][1-9][0-9]*|T|O|I"  "Point symmetry notation"  
point_group               char   (C[1-9][0-9]*|D[2-9]|D[1-9][0-9]+|O|T|I)  "Point group in Schoenflies notation"  
point_group_helical       char   "[CD][1-9][0-9]*"  "Helical point group symmetry"  
3x4_matrix                char   "((([ \\t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\\n([\\t ]*\\n)*)){2}((([ \\t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\\n?([\\t ]*\\n)*))[ \\t]*"  "Single 3x4 transformation matrix"  
3x4_matrices              char   "(((([ \\t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\\n([\\t ]*\\n)*)){3})*((([ \\t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\\n([\\t ]*\\n)*)){2}((([ \\t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\\n?([\\t ]*\\n)*))[ \\t]*"  "Multiple 3x4 transformation matrices"  
operation_expression      char   
;[ \\t_(),.;:"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
;
  "Parenthetical operation expressions"  
id_list                   char   "[A-Za-z0-9]+(,[A-Za-z0-9]+)*"  "Comma-separated identifier lists"  
id_list_spc               char   "[ \\t]*[A-Za-z0-9]+([ \\t]*,[ \\t]*[A-Za-z0-9]+)*[ \\t]*"  "Spaced comma-separated identifier lists"  
ucode-alphanum-csv        uchar  "[A-Za-z0-9]+(,[A-Za-z0-9]+)?"  "Comma-separated alphanumeric codes"  
pdbx_PDB_obsoleted_db_id  char   "[0-9][0-9a-zA-Z]{3}( [0-9][0-9a-zA-Z]{3})*"  "Space-separated PDB obsolete IDs"  
ec-type                   char   "([1-7]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-)))(([ ]*,[ ]*)([1-7]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-))))*"  "Enzyme Commission numbers"  
author                    char   "[A-Za-z0-9_]+(( |-|'|\\. )[A-Za-z0-9_]+)*( Jr.| III)?, [A-Za-z0-9_]\\.(-?[A-Za-z0-9_]+\\.)*$"  "Author names in PDB format"  
boolean                   char   YES|NO  "Boolean values"  
any                       char   .*  "Any data type (catch-all)"  
binary                    char   
;\\n--CIF-BINARY-FORMAT-SECTION--\\n\\[ \\n\\t()_,.;:"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]*\\\\n--CIF-BINARY-FORMAT-SECTION----\\n
;
  "Binary data sections"  
pdbx_related_db_id        char   
;[_.:"&<>()/\\{}'`~!@#$%A-Za-z0-9*|+-]*
;
  "Related database identifiers"  
#
loop_
_item_units_list.code
_item_units_list.detail
metres                          "metres (metres)"  
centimetres                     "centimetres (metres * 10^( -2)^)"  
millimetres                     "millimetres (metres * 10^( -3)^)"  
micrometres                     "micrometres (metres * 10^( -6)^)"  
nanometres                      "nanometres  (metres * 10^( -9)^)"  
nanometers                      "nanometers  (metres * 10^( -9)^)"  
angstroms                       "angstroms   (metres * 10^(-10)^)"  
picometres                      "picometres  (metres * 10^(-12)^)"  
femtometres                     "femtometres (metres * 10^(-15)^)"  
reciprocal_metres               "reciprocal metres (metres^(-1)^)"  
reciprocal_centimetres          "reciprocal centimetres ((metres * 10^( -2))^(-1))"  
reciprocal_millimetres          "reciprocal millimetres ((metres * 10^( -3)^)^(-1)^)"  
reciprocal_nanometres           "reciprocal nanometres  ((metres * 10^( -9)^)^(-1)^)"  
reciprocal_angstroms            "reciprocal angstroms   ((metres * 10^(-10)^)^(-1)^)"  
reciprocal_picometres           "reciprocal picometres  ((metres * 10^(-12)^)^(-1)^)"  
micrometres_squared             "micrometres squared (metres * 10^( -6)^)^2^"  
nanometres_squared              "nanometres squared (metres * 10^( -9)^)^2^"  
angstroms_squared               "angstroms squared  (metres * 10^(-10)^)^2^"  
8pi2_angstroms_squared          "8pi^2^ * angstroms squared (metres * 10^(-10)^)^2^"  
picometres_squared              "picometres squared (metres * 10^(-12)^)^2^"  
nanometres_cubed                "nanometres cubed (metres * 10^( -9)^)^3^"  
angstroms_cubed                 "angstroms cubed  (metres * 10^(-10)^)^3^"  
picometres_cubed                "picometres cubed (metres * 10^(-12)^)^3^"  
kilopascals                     kilopascals  
gigapascals                     gigapascals  
hours                           hours  
minutes                         minutes  
seconds                         seconds  
microseconds                    "microseconds (seconds * 10^( -6)^)"  
femtoseconds                    "femtoseconds (seconds * 10^( -15)^)"  
degrees                         "degrees (of arc)"  
milliradians                    "milliradians (of arc)"  
degrees_per_minute              "degrees (of arc) per minute"  
celsius                         "degrees (of temperature) Celsius"  
kelvins                         "temperature in Kelvin"  
electrons                       electrons  
electrons_squared               "electrons squared"  
electrons_per_nanometres_cubed  "electrons per nanometres cubed (electrons/(metres * 10^( -9)^)^(-3)^)"  
electrons_per_angstroms_cubed   "electrons per angstroms cubed (electrons/(metres * 10^(-10)^)^(-3)^)"  
electrons_per_picometres_cubed  "electrons per picometres cubed (electrons/(metres * 10^(-12)^)^(-3)^)"  
ions_per_cm_squared_per_sec     "ions per centimetre squared per second (ions/(meters * 10^(-2)^)^(-2)/second^)"  
kilowatts                       kilowatts  
milliamperes                    milliamperes  
kilovolts                       kilovolts  
volts                           volts  
arbitrary                       "arbitrary system of units."  
angstroms_degrees               "angstroms * degrees"  
degrees_squared                 "degrees squared"  
mg_per_ml                       "milliliter per milligram"  
ml_per_min                      "milliliters per minute"  
microliters_per_min             "microliters per minute"  
milliliters                     "liter / 1000"  
milligrams                      "grams / 1000"  
megadaltons                     megadaltons  
kilodaltons                     kilodaltons  
kilodaltons/nanometer           kilodaltons/nanometer  
microns_squared                 "micrometres squared (metres * 10^( -6)^)^2^"  
microns                         "micrometres  (metres * 10^( -6)^)"  
electrons_angstrom_squared      "electrons square angstrom"  
electron_volts                  "electron volts"  
kiloelectron_volts              "KeV (electron volts * 10^( 3)^)"  
millimolar                      millimolar  
megagrams_per_cubic_metre       "megagrams per cubic metre"  
pixels_per_millimetre           "pixels per millimetre"  
counts                          counts  
counts_per_photon               "counts per photon"  
pascals                         pascals  
teraphotons_per_pulse           "(photons * 10^( 12)^) per pulse"  
joules                          Joules  
microjoules                     "joules * 10^( -6)^"  
hertz                           "reciprocal seconds"  
#
loop_
_item_units_conversion.from_code
_item_units_conversion.to_code
_item_units_conversion.operator
_item_units_conversion.factor
metres                          centimetres                     *  1.0E+02  
metres                          millimetres                     *  1.0E+03  
metres                          nanometres                      *  1.0E+09  
metres                          angstroms                       *  1.0E+10  
metres                          picometres                      *  1.0E+12  
metres                          femtometres                     *  1.0E+15  
centimetres                     millimetres                     *  1.0E+01  
centimetres                     nanometres                      *  1.0E+07  
centimetres                     angstroms                       *  1.0E+08  
centimetres                     picometres                      *  1.0E+10  
centimetres                     femtometres                     *  1.0E+13  
millimetres                     centimetres                     *  1.0E-01  
millimetres                     nanometres                      *  1.0E+06  
millimetres                     angstroms                       *  1.0E+07  
millimetres                     picometres                      *  1.0E+09  
millimetres                     femtometres                     *  1.0E+12  
nanometres                      centimetres                     *  1.0E-07  
nanometres                      millimetres                     *  1.0E-06  
nanometres                      angstroms                       *  1.0E+01  
nanometres                      picometres                      *  1.0E+03  
nanometres                      femtometres                     *  1.0E+06  
angstroms                       centimetres                     *  1.0E-08  
angstroms                       millimetres                     *  1.0E-07  
angstroms                       nanometres                      *  1.0E-01  
angstroms                       picometres                      *  1.0E+02  
angstroms                       femtometres                     *  1.0E+05  
picometres                      centimetres                     *  1.0E-10  
picometres                      millimetres                     *  1.0E-09  
picometres                      nanometres                      *  1.0E-03  
picometres                      angstroms                       *  1.0E-02  
picometres                      femtometres                     *  1.0E+03  
femtometres                     centimetres                     *  1.0E-13  
femtometres                     millimetres                     *  1.0E-12  
femtometres                     nanometres                      *  1.0E-06  
femtometres                     angstroms                       *  1.0E-05  
femtometres                     picometres                      *  1.0E-03  
reciprocal_centimetres          reciprocal_millimetres          *  1.0E-01  
reciprocal_centimetres          reciprocal_nanometres           *  1.0E-07  
reciprocal_centimetres          reciprocal_angstroms            *  1.0E-08  
reciprocal_centimetres          reciprocal_picometres           *  1.0E-10  
reciprocal_millimetres          reciprocal_centimetres          *  1.0E+01  
reciprocal_millimetres          reciprocal_nanometres           *  1.0E-06  
reciprocal_millimetres          reciprocal_angstroms            *  1.0E-07  
reciprocal_millimetres          reciprocal_picometres           *  1.0E-09  
reciprocal_nanometres           reciprocal_centimetres          *  1.0E+07  
reciprocal_nanometres           reciprocal_millimetres          *  1.0E+06  
reciprocal_nanometres           reciprocal_angstroms            *  1.0E-01  
reciprocal_nanometres           reciprocal_picometres           *  1.0E-03  
reciprocal_angstroms            reciprocal_centimetres          *  1.0E+08  
reciprocal_angstroms            reciprocal_millimetres          *  1.0E+07  
reciprocal_angstroms            reciprocal_nanometres           *  1.0E+01  
reciprocal_angstroms            reciprocal_picometres           *  1.0E-02  
reciprocal_picometres           reciprocal_centimetres          *  1.0E+10  
reciprocal_picometres           reciprocal_millimetres          *  1.0E+09  
reciprocal_picometres           reciprocal_nanometres           *  1.0E+03  
reciprocal_picometres           reciprocal_angstroms            *  1.0E+01  
nanometres_squared              angstroms_squared               *  1.0E+02  
nanometres_squared              picometres_squared              *  1.0E+06  
angstroms_squared               nanometres_squared              *  1.0E-02  
angstroms_squared               picometres_squared              *  1.0E+04  
angstroms_squared               8pi2_angstroms_squared          *  78.9568  
picometres_squared              nanometres_squared              *  1.0E-06  
picometres_squared              angstroms_squared               *  1.0E-04  
nanometres_cubed                angstroms_cubed                 *  1.0E+03  
nanometres_cubed                picometres_cubed                *  1.0E+09  
angstroms_cubed                 nanometres_cubed                *  1.0E-03  
angstroms_cubed                 picometres_cubed                *  1.0E+06  
picometres_cubed                nanometres_cubed                *  1.0E-09  
picometres_cubed                angstroms_cubed                 *  1.0E-06  
kilopascals                     gigapascals                     *  1.0E-06  
gigapascals                     kilopascals                     *  1.0E+06  
hours                           minutes                         *  6.0E+01  
hours                           seconds                         *  3.6E+03  
hours                           microseconds                    *  3.6E+09  
minutes                         hours                           /  6.0E+01  
minutes                         seconds                         *  6.0E+01  
minutes                         microseconds                    *  6.0E+07  
seconds                         hours                           /  3.6E+03  
seconds                         minutes                         /  6.0E+01  
seconds                         microseconds                    *  1.0E+06  
microseconds                    hours                           /  3.6E+09  
microseconds                    minutes                         /  6.0E+07  
microseconds                    seconds                         /  1.0E+06  
celsius                         kelvins                         -    273.0  
kelvins                         celsius                         +    273.0  
electrons_per_nanometres_cubed  electrons_per_angstroms_cubed   *  1.0E+03  
electrons_per_nanometres_cubed  electrons_per_picometres_cubed  *  1.0E+09  
electrons_per_angstroms_cubed   electrons_per_nanometres_cubed  *  1.0E-03  
electrons_per_angstroms_cubed   electrons_per_picometres_cubed  *  1.0E+06  
electrons_per_picometres_cubed  electrons_per_nanometres_cubed  *  1.0E-09  
electrons_per_picometres_cubed  electrons_per_angstroms_cubed   *  1.0E-06  
#
_pdbx_dictionary_component.datablock_id             mmcif_investigation.dic
_pdbx_dictionary_component.dictionary_component_id  mmcif_investigation_ligscreen.dic
_pdbx_dictionary_component.title                    "ligscreen extension"
_pdbx_dictionary_component.version                  1.0.6.1
#
_pdbx_dictionary_component_history.dictionary_component_id  mmcif_investigation_ligscreen.dic
_pdbx_dictionary_component_history.version                  1.0.6.1
_pdbx_dictionary_component_history.update                   2025-09-17
_pdbx_dictionary_component_history.revision                 
;
Changes (TBD):
  + To be added
;

#
loop_
_pdbx_item_linked_group.category_id
_pdbx_item_linked_group.link_group_id
_pdbx_item_linked_group.label
_pdbx_item_linked_group.context
_pdbx_item_linked_group.condition_id
pdbx_investigation_archived_data                1  pdbx_investigation_archived_data:pdbx_investigation:1                                        .  .  
pdbx_investigation_focus                        1  pdbx_investigation_focus:pdbx_investigation:1                                                .  .  
pdbx_ligscreen_investigation_author             1  pdbx_ligscreen_investigation_author:pdbx_investigation:1                                     .  .  
pdbx_ligscreen_investigation_author             2  pdbx_ligscreen_investigation_author:pdbx_ligscreen_investigation_campaign:2                  .  .  
pdbx_ligscreen_investigation_campaign           1  pdbx_ligscreen_investigation_campaign:pdbx_investigation:1                                   .  .  
pdbx_ligscreen_investigation_series             1  pdbx_ligscreen_investigation_series:pdbx_investigation:1                                     .  .  
pdbx_ligscreen_investigation_series             2  pdbx_ligscreen_investigation_series:pdbx_ligscreen_investigation_campaign:2                  .  .  
pdbx_ligscreen_investigation_screening_exp      1  pdbx_ligscreen_investigation_screening_exp:pdbx_investigation:1                              .  .  
pdbx_ligscreen_investigation_screening_exp      2  pdbx_ligscreen_investigation_screening_exp:pdbx_ligscreen_investigation_campaign:2           .  .  
pdbx_ligscreen_investigation_screening_exp      3  pdbx_ligscreen_investigation_screening_exp:pdbx_ligscreen_investigation_series:3             .  .  
pdbx_ligscreen_investigation_screening_exp      4  pdbx_ligscreen_investigation_screening_exp:pdbx_investigation_sample:4                       .  .  
pdbx_ligscreen_investigation_screening_exp      5  pdbx_ligscreen_investigation_screening_exp:pdbx_ligscreen_investigation_lib_component_mix:5  .  .  
pdbx_ligscreen_investigation_screening_exp      6  pdbx_ligscreen_investigation_screening_exp:pdbx_investigation_archived_data:6                .  .  
pdbx_ligscreen_investigation_screening_result   1  pdbx_ligscreen_investigation_screening_result:pdbx_ligscreen_investigation_screening_exp:1   .  .  
pdbx_ligscreen_investigation_screening_result   2  pdbx_ligscreen_investigation_screening_result:pdbx_ligscreen_investigation_lib_component:2   .  .  
pdbx_ligscreen_investigation_lib_component_mix  1  pdbx_ligscreen_investigation_lib_component_mix:pdbx_ligscreen_investigation_lib_component:1  .  .  
pdbx_investigation_poly_descript                1  pdbx_investigation_poly_descript:pdbx_investigation_entity_poly:1                            .  .  
pdbx_investigation_nonpoly_descript             1  pdbx_investigation_nonpoly_descript:pdbx_investigation_entity_nonpoly:1                      .  .  
pdbx_investigation_descript                     1  pdbx_investigation_descript:pdbx_investigation_entity:1                                      .  .  
pdbx_investigation_entity                       1  pdbx_investigation_entity:pdbx_investigation_entity_poly:1                                   .  .  
pdbx_investigation_sample                       1  pdbx_investigation_sample:pdbx_investigation:1                                               .  .  
pdbx_investigation_sample                       2  pdbx_investigation_sample:pdbx_investigation_poly_descript:2                                 .  .  
pdbx_investigation_sample                       3  pdbx_investigation_sample:pdbx_investigation_nonpoly_descript:3                              .  .  
pdbx_investigation_sample                       4  pdbx_investigation_sample:pdbx_investigation_descript:4                                      .  .  
pdbx_ligscreen_investigation_revision_details   1  pdbx_ligscreen_investigation_revision_details:pdbx_ligscreen_investigation_revision:1        .  .  
#
loop_
_pdbx_item_linked_group_list.child_category_id
_pdbx_item_linked_group_list.link_group_id
_pdbx_item_linked_group_list.child_name
_pdbx_item_linked_group_list.parent_name
_pdbx_item_linked_group_list.parent_category_id
pdbx_investigation_archived_data                1  "_pdbx_investigation_archived_data.investigation_id"                "_pdbx_investigation.id"                                        pdbx_investigation                              
pdbx_investigation_focus                        1  "_pdbx_investigation_focus.investigation_id"                        "_pdbx_investigation.id"                                        pdbx_investigation                              
pdbx_ligscreen_investigation_author             1  "_pdbx_ligscreen_investigation_author.investigation_id"             "_pdbx_investigation.id"                                        pdbx_investigation                              
pdbx_ligscreen_investigation_author             2  "_pdbx_ligscreen_investigation_author.campaign_id"                  "_pdbx_ligscreen_investigation_campaign.campaign_id"            pdbx_ligscreen_investigation_campaign           
pdbx_ligscreen_investigation_campaign           1  "_pdbx_ligscreen_investigation_campaign.investigation_id"           "_pdbx_investigation.id"                                        pdbx_investigation                              
pdbx_ligscreen_investigation_series             1  "_pdbx_ligscreen_investigation_series.investigation_id"             "_pdbx_investigation.id"                                        pdbx_investigation                              
pdbx_ligscreen_investigation_series             2  "_pdbx_ligscreen_investigation_series.campaign_id"                  "_pdbx_ligscreen_investigation_campaign.campaign_id"            pdbx_ligscreen_investigation_campaign           
pdbx_ligscreen_investigation_screening_exp      1  "_pdbx_ligscreen_investigation_screening_exp.investigation_id"      "_pdbx_investigation.id"                                        pdbx_investigation                              
pdbx_ligscreen_investigation_screening_exp      2  "_pdbx_ligscreen_investigation_screening_exp.campaign_id"           "_pdbx_ligscreen_investigation_campaign.campaign_id"            pdbx_ligscreen_investigation_campaign           
pdbx_ligscreen_investigation_screening_exp      3  "_pdbx_ligscreen_investigation_screening_exp.series_id"             "_pdbx_ligscreen_investigation_series.series_id"                pdbx_ligscreen_investigation_series             
pdbx_ligscreen_investigation_screening_exp      4  "_pdbx_ligscreen_investigation_screening_exp.sample_id"             "_pdbx_investigation_sample.sample_id"                          pdbx_investigation_sample                       
pdbx_ligscreen_investigation_screening_exp      5  "_pdbx_ligscreen_investigation_screening_exp.lib_component_mix_id"  "_pdbx_ligscreen_investigation_lib_component_mix.id"            pdbx_ligscreen_investigation_lib_component_mix  
pdbx_ligscreen_investigation_screening_exp      6  "_pdbx_ligscreen_investigation_screening_exp.archived_data_id"      "_pdbx_investigation_archived_data.id"                          pdbx_investigation_archived_data                
pdbx_ligscreen_investigation_screening_result   1  "_pdbx_ligscreen_investigation_screening_result.screening_exp_id"   "_pdbx_ligscreen_investigation_screening_exp.screening_exp_id"  pdbx_ligscreen_investigation_screening_exp      
pdbx_ligscreen_investigation_screening_result   2  "_pdbx_ligscreen_investigation_screening_result.lib_component_id"   "_pdbx_ligscreen_investigation_lib_component.id"                pdbx_ligscreen_investigation_lib_component      
pdbx_ligscreen_investigation_lib_component_mix  1  "_pdbx_ligscreen_investigation_lib_component_mix.lib_component_id"  "_pdbx_ligscreen_investigation_lib_component.id"                pdbx_ligscreen_investigation_lib_component      
pdbx_investigation_poly_descript                1  "_pdbx_investigation_poly_descript.poly_entity_id"                  "_pdbx_investigation_entity_poly.poly_entity_id"                pdbx_investigation_entity_poly                  
pdbx_investigation_nonpoly_descript             1  "_pdbx_investigation_nonpoly_descript.nonpoly_entity_id"            "_pdbx_investigation_entity_nonpoly.nonpoly_entity_id"          pdbx_investigation_entity_nonpoly               
pdbx_investigation_descript                     1  "_pdbx_investigation_descript.entity_id"                            "_pdbx_investigation_entity.entity_id"                          pdbx_investigation_entity                       
pdbx_investigation_entity                       1  "_pdbx_investigation_entity.poly_entity_id"                         "_pdbx_investigation_entity_poly.poly_entity_id"                pdbx_investigation_entity_poly                  
pdbx_investigation_sample                       1  "_pdbx_investigation_sample.investigation_id"                       "_pdbx_investigation.id"                                        pdbx_investigation                              
pdbx_investigation_sample                       2  "_pdbx_investigation_sample.poly_descript_id"                       "_pdbx_investigation_poly_descript.id"                          pdbx_investigation_poly_descript                
pdbx_investigation_sample                       3  "_pdbx_investigation_sample.nonpoly_descript_id"                    "_pdbx_investigation_nonpoly_descript.id"                       pdbx_investigation_nonpoly_descript             
pdbx_investigation_sample                       4  "_pdbx_investigation_sample.descript_id"                            "_pdbx_investigation_descript.id"                               pdbx_investigation_descript                     
pdbx_ligscreen_investigation_revision_details   1  "_pdbx_ligscreen_investigation_revision_details.revision_ordinal"   "_pdbx_ligscreen_investigation_revision.revision_ordinal"       pdbx_ligscreen_investigation_revision           
##
save_pdbx_ligscreen_investigation_author
   _category.description     
;              Data items in the PDBX_LIGSCREEN_INVESTIGATION_AUTHOR category record details about the authors associated
               with an investigation campaign generating data for a small molecule library or series screened against a target.
;

   _category.id              pdbx_ligscreen_investigation_author
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_ligscreen_investigation_author.campaign_id"  
     "_pdbx_ligscreen_investigation_author.ordinal"  
   #
   loop_
   _category_group.id
     inclusive_group  
     ligscreen_group  
   #
   _category_examples.detail  
;
    Sample data.
;

   _category_examples.case    
;
    loop_
    _pdbx_ligscreen_investigation_author.campaign_id"  
    _pdbx_ligscreen_investigation_author.investigation_id"  
    _pdbx_ligscreen_investigation_author.ordinal"  
    _pdbx_ligscreen_investigation_author.name"  
      1   FH123     1  'Navia, M.A.'
      1   FH123     2  'Fitzgerald, P.M.D.'
      1   FH123     3  'McKeever, B.M.'
      1   FH123     4  'Leu, C.-T.'
      1   FH123     5  'Heimbach, J.C.'
      1   FH123     6  'Herber, W.K.'
      1   FH123     7  'Sigal, I.S.'
      1   FH123     8  'Darke, P.L.'
      1   FH123     9  'Springer, J.P.'
      2   FH123     1  'Navia, M.A.'
      2   FH123     2  'Fitzgerald, P.M.D.'
      2   FH123     3  'McKeever, B.M.'
      2   FH123     4  'Leu, C.-T.'
      2   FH123     5  'Heimbach, J.C.'
      2   FH123     6  'Herber, W.K.'
      2   FH123     7  'Sigal, I.S.'
      2   FH123     8  'Diehl, R.E.'
      2   FH123     9  'Hill, W.S.'
;

   #
save_
#
save__pdbx_ligscreen_investigation_author.campaign_id
   _item_description.description  
;              This data item is a pointer to _pdbx_ligscreen_investigation_campaign.campaign_id in the PDBX_LIGSCREEN_INVESTIGATION_CAMPAIGN
               category.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_author.campaign_id"
   _item.category_id     pdbx_ligscreen_investigation_author
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_ligscreen_investigation_campaign.campaign_id"
   _item_linked.child_name   "_pdbx_ligscreen_investigation_author.campaign_id"
   #
   _item_type.code  code
   #
save_
#
save__pdbx_ligscreen_investigation_author.investigation_id
   _item_description.description  "This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category."
   #
   _item.name            "_pdbx_ligscreen_investigation_author.investigation_id"
   _item.category_id     pdbx_ligscreen_investigation_author
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_investigation.id"
   _item_linked.child_name   "_pdbx_ligscreen_investigation_author.investigation_id"
   #
   _item_type.code  code
   #
save_
#
save__pdbx_ligscreen_investigation_author.ordinal
   _item_description.description  
;              This data item defines the order of the author's name in the
               list of authors associated with a campaign.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_author.ordinal"
   _item.category_id     pdbx_ligscreen_investigation_author
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
     3  
   #
save_
#
save__pdbx_ligscreen_investigation_author.name
   _item_description.description  
;              Name of an author or authors associated with a campaign of the investigation.
               The family name(s), followed by a comma and including any
               dynastic components, precedes the first name(s) or initial(s).
;

   #
   _item.name            "_pdbx_ligscreen_investigation_author.name"
   _item.category_id     pdbx_ligscreen_investigation_author
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "Bleary, Percival R."  
     "O'Neil, F.K."  
     "Van den Bossche, G."  
     "Yang, D.-L."  
     "Simonov, Yu.A"  
   #
   _pdbx_item.name            "_pdbx_ligscreen_investigation_author.name"
   _pdbx_item.category_id     pdbx_ligscreen_investigation_author
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_type.name  "_pdbx_ligscreen_investigation_author.name"
   _pdbx_item_type.code  author
   #
   _pdbx_item_description.name         "_pdbx_ligscreen_investigation_author.name"
   _pdbx_item_description.description  "List people responsible for the contents of this entry. Hyphens, apostrophes and blank spaces are allowed in the last names. Special characters and character modifiers should NOT be used."
   #
   _pdbx_item_examples.name    "_pdbx_ligscreen_investigation_author.name"
   _pdbx_item_examples.case    "Jones, T.J."
   _pdbx_item_examples.detail  .
   #
save_
#
save__pdbx_ligscreen_investigation_author.identifier_ORCID
   _item_description.description  "The Open Researcher and Contributor ID (ORCID)."
   #
   _item.name            "_pdbx_ligscreen_investigation_author.identifier_ORCID"
   _item.category_id     pdbx_ligscreen_investigation_author
   _item.mandatory_code  no
   #
   _item_type.code  orcid_id
   #
   _item_examples.case  0000-0002-6681-547X
   #
save_
#
save_pdbx_investigation
   _category.description     "The PDBX_INVESTIGATION category provides a information of an investigation associated with this file."
   _category.id              pdbx_investigation
   _category.mandatory_code  yes
   #
   _category_key.name  "_pdbx_investigation.id"
   #
   loop_
   _category_group.id
     inclusive_group      
     investigation_group  
   #
   _category_examples.detail  
;
    Example 1
;

   _category_examples.case    
;
_pdbx_investigation.id            FH123
_pdbx_investigation.type          "Ligand Screening"
_pdbx_investigation.db            ligscreen
_pdbx_investigation.project_id    fh123456
_pdbx_investigation.title         "Frag Screen Investigation XYZ"
_pdbx_investigation.details       "Fragment screening project for Hemoglobin"
_pdbx_investigation.external_url  https://www.fragscreen-facility.org/123456789
;

   #
save_
#
save__pdbx_investigation.id
   _item_description.description  "Uniquely identifies an investigation."
   #
   _item.name            "_pdbx_investigation.id"
   _item.category_id     pdbx_investigation
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_investigation.type
   _item_description.description  "Describes the type of investigation."
   #
   _item.name            "_pdbx_investigation.type"
   _item.category_id     pdbx_investigation
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  "Ligand Screening"
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_pdbx_investigation.type"  "Ligand Screening"           .  
     "_pdbx_investigation.type"  "Crystallization Screening"  .  
     "_pdbx_investigation.type"  Time-resolved                .  
     "_pdbx_investigation.type"  Other                        .  
   #
save_
#
save__pdbx_investigation.db
   _item_description.description  "Database for investigation. Defined categories. Other types to be determined at later date."
   #
   _item.name            "_pdbx_investigation.db"
   _item.category_id     pdbx_investigation
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_pdbx_investigation.db"  ligscreen  "Ligand screening investigation"  
     "_pdbx_investigation.db"  other      "Customized investigation"  
   #
save_
#
save__pdbx_investigation.project_id
   _item_description.description  "Another id; however not mandatory and with no child categories. From an external source."
   #
   _item.name            "_pdbx_investigation.project_id"
   _item.category_id     pdbx_investigation
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  fh123456
   #
save_
#
save__pdbx_investigation.title
   _item_description.description  
;              A title for the data block. The author should attempt to convey
               the essence of the investigation archived in the CIF in the title,
               and to distinguish this investigation result from others.
;

   #
   _item.name            "_pdbx_investigation.title"
   _item.category_id     pdbx_investigation
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_investigation.details
   _item_description.description  "Additional details relevant to the investigation."
   #
   _item.name            "_pdbx_investigation.details"
   _item.category_id     pdbx_investigation
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_investigation.external_url
   _item_description.description  "A URL link to investigation-level data at an external resource."
   #
   _item.name            "_pdbx_investigation.external_url"
   _item.category_id     pdbx_investigation
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save_pdbx_investigation_focus
   _category.description     
;              The PDBX_INVESTIGATION_FOCUS category contains top level data for the investigation. 
               This catogory is designed to capture the focus / commonality between the set of experiments.
;

   _category.id              pdbx_investigation_focus
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_investigation_focus.key_component_id"
   #
   loop_
   _category_group.id
     inclusive_group      
     investigation_group  
   #
   _category_examples.detail  
;
    Theoretical example.
;

   _category_examples.case    
;
_pdbx_investigation_focus.investigation_id 
_pdbx_investigation_focus.key_component_name
_pdbx_investigation_focus.key_component_id  
_pdbx_investigation_focus.comp_ref_db_acc 
_pdbx_investigation_focus.comp_ref_db_name 
_pdbx_investigation_focus.comp_ref_db_code
FH123   Hemoglobin1    1  P68871  UNP  HBB_HUMAN
FH123   Hemoglobin2    2  P69905  UNP  HBA_HUMAN
;

   #
save_
#
save__pdbx_investigation_focus.investigation_id
   _item_description.description  "This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category."
   #
   _item.name            "_pdbx_investigation_focus.investigation_id"
   _item.category_id     pdbx_investigation_focus
   _item.mandatory_code  yes
   #
   _item_linked.child_name   "_pdbx_investigation_focus.investigation_id"
   _item_linked.parent_name  "_pdbx_investigation.id"
   #
   _item_type.code  code
   #
save_
#
save__pdbx_investigation_focus.key_component_id
   _item_description.description  
;              The value of _pdbx_investigation_focus.key_component_id must uniquely identify a record
               in the PDBX_INVESTIGATION_FOCUS list.
;

   #
   _item.name            "_pdbx_investigation_focus.key_component_id"
   _item.category_id     pdbx_investigation_focus
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_investigation_focus.key_component_name
   _item_description.description  "A textual description of the macromolecular target."
   #
   _item.name            "_pdbx_investigation_focus.key_component_name"
   _item.category_id     pdbx_investigation_focus
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_investigation_focus.comp_ref_db_acc
   _item_description.description  "The accession code for the related reference information at the relevant external sequence resource."
   #
   _item.name            "_pdbx_investigation_focus.comp_ref_db_acc"
   _item.category_id     pdbx_investigation_focus
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_investigation_focus.comp_ref_db_name
   _item_description.description  "The external resource where reference sequence information is stored."
   #
   _item.name            "_pdbx_investigation_focus.comp_ref_db_name"
   _item.category_id     pdbx_investigation_focus
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_pdbx_investigation_focus.comp_ref_db_name"  GB   Genbank  
     "_pdbx_investigation_focus.comp_ref_db_name"  UNP  UniProt  
   #
save_
#
save__pdbx_investigation_focus.comp_ref_db_code
   _item_description.description  
;
                            More related reference information, for example an additional identifier for db and db_acc. 
                            However, this additional identifier may not be unchanged between database releases 
                            (aka it is not a stable_identifier and thus it is not enough to be the only identifier).
;

   #
   _item.name            "_pdbx_investigation_focus.comp_ref_db_code"
   _item.category_id     pdbx_investigation_focus
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save_pdbx_ligscreen_investigation_campaign
   _category.description     
;              The PDBX_LIGSCREEN_INVESTIGATION_CAMPAIGN category is another top level category. 
               This category 'campaign' can cluster information in child catergories per year or facility or processing pipeline software used.
               Key aspect: there can be more than one campaign per investigation. 
               Also, an investigation might take more than one year and pipeline software may change.
;

   _category.id              pdbx_ligscreen_investigation_campaign
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_ligscreen_investigation_campaign.campaign_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     ligscreen_group  
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Theoretical example 1.
;
  
;
_pdbx_ligscreen_investigation_campaign.campaign_id		     1
_pdbx_ligscreen_investigation_campaign.investigation_id    FH123
_pdbx_ligscreen_investigation_campaign.proc_pipeline       CRIMS
_pdbx_ligscreen_investigation_campaign.pipeline_version    v4
_pdbx_ligscreen_investigation_campaign.year                2022
_pdbx_ligscreen_investigation_campaign.facility            ESRF 
_pdbx_ligscreen_investigation_campaign.internal_id         123456789
;
  
     
;
    Theoretical example 2.
;
  
;
loop_
_pdbx_ligscreen_investigation_campaign.campaign_id 
_pdbx_ligscreen_investigation_campaign.investigation_id 
_pdbx_ligscreen_investigation_campaign.proc_pipeline 
_pdbx_ligscreen_investigation_campaign.pipeline_version
_pdbx_ligscreen_investigation_campaign.year 
_pdbx_ligscreen_investigation_campaign.facility 
_pdbx_ligscreen_investigation_campaign.internal_id 
1  FH123    CRIMS       v3        2020     ESRF       ?       
2  FH123    CRIMS       v4        2022     ESRF       ?
;
  
   #
save_
#
save__pdbx_ligscreen_investigation_campaign.campaign_id
   _item_description.description  
;              The value of _pdbx_ligscreen_investigation_campaign.campaign_id enables there to be different campaigns associated for 
               one investigation. Details shared between campaigns can be found in PDBX_LIGSCREEN_INVESTIGATION_SCREENING_EXP category.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_campaign.campaign_id"
   _item.category_id     pdbx_ligscreen_investigation_campaign
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_ligscreen_investigation_campaign.investigation_id
   _item_description.description  
;              This data item is a pointer to _pdbx_investigation.id in the
               PDBX_INVESTIGATION category.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_campaign.investigation_id"
   _item.category_id     pdbx_ligscreen_investigation_campaign
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_investigation.id"
   _item_linked.child_name   "_pdbx_ligscreen_investigation_campaign.investigation_id"
   #
   _item_type.code  code
   #
save_
#
save__pdbx_ligscreen_investigation_campaign.proc_pipeline
   _item_description.description  "The computational pipeline used for data analysis."
   #
   _item.name            "_pdbx_ligscreen_investigation_campaign.proc_pipeline"
   _item.category_id     pdbx_ligscreen_investigation_campaign
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_pdbx_ligscreen_investigation_campaign.proc_pipeline"  CRIMS    "Crystallographic Information Management System"  
     "_pdbx_ligscreen_investigation_campaign.proc_pipeline"  XCE      "XChem Explorer"  
     "_pdbx_ligscreen_investigation_campaign.proc_pipeline"  XCE-XCA  "XChem Explorer and XChem Align"  
     "_pdbx_ligscreen_investigation_campaign.proc_pipeline"  FMA      FragMaxApp  
     "_pdbx_ligscreen_investigation_campaign.proc_pipeline"  OTHER    Other  
   #
save_
#
save__pdbx_ligscreen_investigation_campaign.pipeline_version
   _item_description.description  "The verison of the computational pipeline version used for data analysis."
   #
   _item.name            "_pdbx_ligscreen_investigation_campaign.pipeline_version"
   _item.category_id     pdbx_ligscreen_investigation_campaign
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  v4
   #
save_
#
save__pdbx_ligscreen_investigation_campaign.year
   _item_description.description  "The year that the ligand or fragment screening campaign started."
   #
   _item.name            "_pdbx_ligscreen_investigation_campaign.year"
   _item.category_id     pdbx_ligscreen_investigation_campaign
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
   _item_examples.case  2022
   #
save_
#
save__pdbx_ligscreen_investigation_campaign.facility
   _item_description.description  "The facility where the ligand or fragment screening was carried out."
   #
   _item.name            "_pdbx_ligscreen_investigation_campaign.facility"
   _item.category_id     pdbx_ligscreen_investigation_campaign
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_pdbx_ligscreen_investigation_campaign.facility"  AichiSR                           "Aichi Synchrotron Radiation Center, Seto (Japan)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  ALBA                              "ALBA Synchrotron, Barcelona (Spain)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  ALS                               "Advanced Light Source, Berkeley (USA)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  APS                               "Advanced Photon Source, Argonne (USA)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "Australian Synchrotron"          "Australian Synchrotron, Melbourne (Australia)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  BESSY                             "Berlin Electron Storage ring company for SYnchrotron radiation, Berlin (Germany)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  BSRF                              "Beijing Synchrotron Radiation Facility, Beijing (China)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  CAMD                              "Center for Advanced Microstructures and Devices, Baton Rouge (USA)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  CHESS                             "Cornell High Energy Synchrotron Source, Ithaca (USA)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  CLSI                              "Canadian Light Source (Canada)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  Diamond                           "Diamond Light source, South Oxfordshire (UK)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  ELETTRA                           "Elettra Sincrotrone, Trieste (Italy)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "EMBL/DESY, HAMBURG"              "DESY NanoLab / EMBL, Hamburg (Germany)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  ESRF                              "ESRF and EMBL, Grenoble (France)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "European XFEL"                   "European X-Ray Free-Electron Laser Facility, Schenefeld (Germany)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "FRM II"                          "The Research Neutron Source Heinz Maier-Leibnitz, Garching (Germany)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "KURCHATOV SNC"                   "Kurchatov Center for Synchrotron Radiation and Nanotechnology, Moscow (Russia)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "JPARC MLF"                       "Japan Proton Accelerator Research Complex, Tokai (Japan)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  JRR-3M                            "JRR-3M Neutron Source, Japan Research Reactor No.3 Modified, Tokai (Japan)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  KCSRNT                            "Kurchatov Center for Synchrotron Radiation and Nanotechnology, Moscow (Russia)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  ILL                               "Institut Laue-Langevin neutron scattering facilities, Grenoble (France)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  ISIS                              "ISIS Neutron and Muon Source, Rutherford Appleton Laboratory of the Science and Technology Facilities Council, South Oxfordshire (UK)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  LANSCE                            "Los Alamos Neutron Science Center, Los Alamos (USA)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  LNLS                              "Laboratorio Nacional de Luz Sincrotron, Campinas (Brazil)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "LNLS SIRIUS"                     "Laboratorio Nacional de Luz Sincrotron - SIRIUS, Campinas (Brazil)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  LURE                              "LURE synchrotron radiation Laboratory, Orsay (France)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "MAX II"                          "MAX II, Lund (Sweden)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "MAX IV"                          "MAX IV, Lund (Sweden)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "MPG/DESY, HAMBURG"               "MPG/DESY at DORIS III, Hamburg (Germany)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  NFPSS                             "National Facility for Protein Science, Shanghai (China)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  NSLS                              "National Synchrotron Light Source, Upton (USA)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  NSLS-II                           "National Synchrotron Light Source II, Upton (USA)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  NSRL                              "National Synchrotron Radiation Laboratory, Hefei (China)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  NSRRC                             "National Synchroton Radiation Research Center, Taipei (Taiwan)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "ORNL High Flux Isotope Reactor"  "Oak Ridge National Laboratory - High Flux Isotope Reactor (USA)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "ORNL Spallation Neutron Source"  "Oak Ridge National Laboratory - Spallation Neutron Source (USA)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  PAL/PLS                           "Pohang Accelerator Laboratory - Synchrotron, Pohang (Korea)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  PAL-XFEL                          "Pohang Accelerator Laboratory - X-ray free-electron laser, Pohang (Korea)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "PETRA II, DESY"                  "Positron&#8211;Electron Tandem Ring Accelerator (PETRA) II and DESY NanoLab, Hamburg-Bahrenfeld (Germany)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "PETRA III, EMBL c/o DESY"        "Positron&#8211;Electron Tandem Ring Accelerator (PETRA) III, EMBL and DESY NanoLab, Hamburg-Bahrenfeld (Germany)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "PETRA III, DESY"                 "Positron&#8211;Electron Tandem Ring Accelerator (PETRA) III and DESY NanoLab, Hamburg-Bahrenfeld (Germany)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "Photon Factory"                  "Photon Factory, Tsukuba (Japan)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "RRCAT INDUS-2"                   "Raja Ramanna Centre for Advanced Technology, Indus-2, Indore City (India)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  SACLA                             "SACLA, Japan's First X-ray Free Electron Laser (XFEL) facility, Aioi (Japan)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  SAGA-LS                           "Saga Light Source, Tosu, Saga (Japan)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "SLAC LCLS"                       "Stanford Linear Accelerator Center - Linac Coherent Light Source, Menlo Park (USA)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  SLRI                              "Synchrotron Light Research Institute, Nakhon Ratchasima (Thailand)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  SLS                               "Swiss Light Source, Villigen (Switzerland)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  SOLEIL                            "SOLEIL, The French National Synchrotron Facility, Saint-Aubin (France)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  SPring-8                          "Super Photon ring 8 GeV, Aioi (Japan)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  SRS                               "Synchrotron Radiation Source, Daresbury (UK)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  SSRF                              "Shanghai Synchrotron Radiation Facility, Shanghai (China)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  SSRL                              "Stanford Synchrotron Radiation Lightsource, Menlo Park (USA)"  
     "_pdbx_ligscreen_investigation_campaign.facility"  "SwissFEL ARAMIS"                 "SwissFEL, X-ray free-electron laser, Canton of Aargau (Switzerland)"  
   #
save_
#
save__pdbx_ligscreen_investigation_campaign.internal_id
   _item_description.description  "The internal investigation ID used at the fragment screening facility."
   #
   _item.name            "_pdbx_ligscreen_investigation_campaign.internal_id"
   _item.category_id     pdbx_ligscreen_investigation_campaign
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save_pdbx_ligscreen_investigation_series
   _category.description     
;              The PDBX_LIGSCREEN_INVESTIGATION_SERIES category contains data pertinent to common sets (series)
               of experiments within an investigation. If a named fragments screen was used, it is captured here.
               Multiple experimental series could exist for a fragment screening investigation campaign.
;

   _category.id              pdbx_ligscreen_investigation_series
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_ligscreen_investigation_series.series_id"
   #
   loop_
   _category_group.id
     inclusive_group  
     ligscreen_group  
   #
   loop_
   _category_examples.detail
   _category_examples.case
     
;
    Theoretical example 1.
;
  
;
_pdbx_ligscreen_investigation_series.series_id                     1
_pdbx_ligscreen_investigation_series.campaign_id                   1
_pdbx_ligscreen_investigation_series.investigation_id              FH123
_pdbx_ligscreen_investigation_series.type_of_library               FRAGLIB
_pdbx_ligscreen_investigation_series.library                       EUOPEN-EFSL
_pdbx_ligscreen_investigation_series.library_batch                 ?
_pdbx_ligscreen_investigation_series.lib_identification_method     manual_curation
_pdbx_ligscreen_investigation_series.lib_details                   ?
;
  
     
;
    Theoretical example 2.
;
  
;
loop_
_pdbx_ligscreen_investigation_series.series_id 
_pdbx_ligscreen_investigation_series.campaign_id 
_pdbx_ligscreen_investigation_series.investigation_id 
_pdbx_ligscreen_investigation_series.type_of_library
_pdbx_ligscreen_investigation_series.library 
_pdbx_ligscreen_investigation_series.library_batch 
_pdbx_ligscreen_investigation_series.lib_identification_method
_pdbx_ligscreen_investigation_series.lib_details 

1  1  FH123     FRAGLIB    SpotXplorer       ?    facility_curation   'Chemical library was purchased and received in 2015.' 
2  1  FH123     FRAGLIB    Fraglites         ?    facility_curation   'Chemical library was purchased and received in 2022.' 
3  1  FH123     FRAGLIB    Other-Fraglib     v1.1 author              'Fragment library designed by analysis of previous hits'
4  2  FH123     FRAGLIB    FragMAXlib        ?    facility_curation   ?
5  2  FH123     SAR        Other             ?    unknown             ?
;
  
   #
save_
#
save__pdbx_ligscreen_investigation_series.series_id
   _item_description.description  "The value of _investigation_series.id must uniquely identify a record in the pdbx_ligscreen_investigation_series list."
   #
   _item.name            "_pdbx_ligscreen_investigation_series.series_id"
   _item.category_id     pdbx_ligscreen_investigation_series
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_ligscreen_investigation_series.campaign_id
   _item_description.description  "This data item is a pointer to pdbx_ligscreen_investigation_campaign.campaign_id in the PDBX_LIGSCREEN_INVESTIGATION_CAMPAIGN category."
   #
   _item.name            "_pdbx_ligscreen_investigation_series.campaign_id"
   _item.category_id     pdbx_ligscreen_investigation_series
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_ligscreen_investigation_campaign.campaign_id"
   _item_linked.child_name   "_pdbx_ligscreen_investigation_series.campaign_id"
   #
   _item_type.code  code
   #
save_
#
save__pdbx_ligscreen_investigation_series.investigation_id
   _item_description.description  "This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category."
   #
   _item.name            "_pdbx_ligscreen_investigation_series.investigation_id"
   _item.category_id     pdbx_ligscreen_investigation_series
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_investigation.id"
   _item_linked.child_name   "_pdbx_ligscreen_investigation_series.investigation_id"
   #
   _item_type.code  code
   #
save_
#
save__pdbx_ligscreen_investigation_series.type_of_library
   _item_description.description  "The type of the library, screen or series of chemicals used."
   #
   _item.name            "_pdbx_ligscreen_investigation_series.type_of_library"
   _item.category_id     pdbx_ligscreen_investigation_series
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.pdbx_value_display
   _item_enumeration.detail
     "_pdbx_ligscreen_investigation_series.type_of_library"  COMBLIB     "Combinatorial library"                             "Combinatorial library - systematic sets of building blocks"  
     "_pdbx_ligscreen_investigation_series.type_of_library"  DOS         "Diversity-Oriented library"                        "Diversity-Oriented library - covers broad chemical space"  
     "_pdbx_ligscreen_investigation_series.type_of_library"  FRAGLIB     "Fragment screening library"                        "Fragment screening library - low molecular weight compounds (fragments)"  
     "_pdbx_ligscreen_investigation_series.type_of_library"  FOCUSEDLIB  "Focused library"                                   "Focused library - specific therapeutic target or area"  
     "_pdbx_ligscreen_investigation_series.type_of_library"  HTS         "High-throughput screening library"                 "High-throughput screening library"  
     "_pdbx_ligscreen_investigation_series.type_of_library"  NATPROD     "Natural product library"                           "Natural product library - compounds observed in natural sources"  
     "_pdbx_ligscreen_investigation_series.type_of_library"  SAR         "Structure-activity-relationship series"            "Structure-activity-relationship series"  
     "_pdbx_ligscreen_investigation_series.type_of_library"  OTHER       "Customized / in-house library or chemical series"  "Customized / in-house library or chemical series"  
   #
save_
#
save__pdbx_ligscreen_investigation_series.library
   _item_description.description  "The name of the library used."
   #
   _item.name            "_pdbx_ligscreen_investigation_series.library"
   _item.category_id     pdbx_ligscreen_investigation_series
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.pdbx_value_display
   _item_enumeration.detail
     "_pdbx_ligscreen_investigation_series.library"  Astex_MiniFrags   "Fragment Library: MiniFrags developed at Astex Pharmaceuticals"                                               "Reference: https://doi.org/10.1016/j.drudis.2019.03.009"  
     "_pdbx_ligscreen_investigation_series.library"  Cambridge3D       "Fragment library: Diversity-oriented synthesis (DOS)-derived fragments developed at University of Cambridge"  "Reference: https://doi.org/10.1039/d0sc01232g"  
     "_pdbx_ligscreen_investigation_series.library"  DLS-DSiPoised     "Fragment Library: DSi-P (Diamond-SGC-iNEXT Poised) fragments developed at Diamond Light Source (DLS)"         "Reference: https://doi.org/10.1039/C5SC03115J"  
     "_pdbx_ligscreen_investigation_series.library"  EmamineEF         "Fragment Library: Emamine Essential fragments developed with researchers at University of Cambridge"          "Reference: https://enamine.net/compound-libraries/fragment-libraries/essential-library"  
     "_pdbx_ligscreen_investigation_series.library"  EUOPEN-EFSL       "Fragment Library: EU-OPENSCREEN, Fragment Library (EFSL)"                                                     "Reference: https://doi.org/10.1039/D3MD00724C"  
     "_pdbx_ligscreen_investigation_series.library"  EUOPEN-MiniFrags  "Fragment Library: EU-OPENSCREEN, MiniFrags Fragment Library"                                                  "Reference: https://doi.org/10.1039/D3MD00724C"  
     "_pdbx_ligscreen_investigation_series.library"  Fraglites         "Fragment Library: Fraglites Fragment Library"                                                                 "Reference: https://doi.org/10.1021/acs.jmedchem.9b00304"  
     "_pdbx_ligscreen_investigation_series.library"  FragMAXlib        "Fragment Library: FragMAX Fragment Library"                                                                   "Reference: https://fragmax.github.io/loginsetup.html#library-view"  
     "_pdbx_ligscreen_investigation_series.library"  F2X-Entry         "Fragment Library: F2X-Entry"                                                                                  "Reference: https://doi.org/10.1016/j.str.2020.04.019"  
     "_pdbx_ligscreen_investigation_series.library"  F2X-Universal     "Fragment Library: F2X-Universal"                                                                              "Reference: https://doi.org/10.1016/j.str.2020.04.019"  
     "_pdbx_ligscreen_investigation_series.library"  Leeds-3D          "Fragment Library: Highly 3D in character fragment libraries developed at University of Leeds"                 "Reference: https://doi.org/10.1039/C8OB00688A"  
     "_pdbx_ligscreen_investigation_series.library"  SpotXplorer       "Fragment Library: SpotXplorer Fragment Library"                                                               "Reference: https://doi.org/10.1038/s41467-021-23443-y"  
     "_pdbx_ligscreen_investigation_series.library"  York-3D           "Fragment Library: Highly 3D in character fragment libraries developed at University of York"                  "Reference: https://doi.org/10.1002/chem.202001123"  
     "_pdbx_ligscreen_investigation_series.library"  Other-Fraglib     "Fragment Library: Customized / in-house fragment library"                                                     .  
     "_pdbx_ligscreen_investigation_series.library"  Other             "Chemical Library: Customized / in-house series or library"                                                    .  
     "_pdbx_ligscreen_investigation_series.library"  Unknown           "Chemical Library: Chemical library or series is unidentified"                                                 .  
   #
save_
#
save__pdbx_ligscreen_investigation_series.library_batch
   _item_description.description  "Any batch-specific identifier describing the exact version of the library used."
   #
   _item.name            "_pdbx_ligscreen_investigation_series.library_batch"
   _item.category_id     pdbx_ligscreen_investigation_series
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_ligscreen_investigation_series.lib_identification_method
   _item_description.description  "The method used to identify the library used. The provenance for the library name (listed in _pdbx_ligscreen_investigation_series.library item)."
   #
   _item.name            "_pdbx_ligscreen_investigation_series.lib_identification_method"
   _item.category_id     pdbx_ligscreen_investigation_series
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_pdbx_ligscreen_investigation_series.lib_identification_method"  author              "Researcher who provided data confirmed the fragment libary identity."  
     "_pdbx_ligscreen_investigation_series.lib_identification_method"  manual_curation     "Reviewed by human curator, including examining publication associated with the research."  
     "_pdbx_ligscreen_investigation_series.lib_identification_method"  facility_curation   "Information provided from the facility where the experiment was performed."  
     "_pdbx_ligscreen_investigation_series.lib_identification_method"  automated_curation  "Script comparing chemicals from a set of known fragment libraries assigned most likely fragment library utilized."  
     "_pdbx_ligscreen_investigation_series.lib_identification_method"  other               "Undefined method."  
     "_pdbx_ligscreen_investigation_series.lib_identification_method"  unknown             "Unknown. Fragment library name may or may not be listed."  
   #
save_
#
save__pdbx_ligscreen_investigation_series.lib_details
   _item_description.description  "A description of any library or series-specific information."
   #
   _item.name            "_pdbx_ligscreen_investigation_series.lib_details"
   _item.category_id     pdbx_ligscreen_investigation_series
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Chemical library was purchased and received in 2015."
   #
save_
#
save_pdbx_ligscreen_investigation_screening_exp
   _category.description     
;              The PDBX_LIGSCREEN_INVESTIGATION_SCREENING_EXP category contains the data records for each experiment 
               in a ligand screening series. This includes the experimental method used, a list of any fragment(s) 
               or library chemicals present, the other contents in the sample, and whether any data generated from the 
               experiment was deposited in an archive. An "instance" item also allows for the description of experiments 
               with multiple fragment hits results. A URL link to experiment-level data files at an external resource may also be given.
;

   _category.id              pdbx_ligscreen_investigation_screening_exp
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_ligscreen_investigation_screening_exp.screening_exp_id"  
     "_pdbx_ligscreen_investigation_screening_exp.instance_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     ligscreen_group  
   #
   _category_examples.detail  
;
    Theoretical example.
;

   _category_examples.case    
;
loop_
_pdbx_ligscreen_investigation_screening_exp.screening_exp_id
_pdbx_ligscreen_investigation_screening_exp.series_id
_pdbx_ligscreen_investigation_screening_exp.campaign_id
_pdbx_ligscreen_investigation_screening_exp.investigation_id
_pdbx_ligscreen_investigation_screening_exp.sample_id
_pdbx_ligscreen_investigation_screening_exp.lib_component_mix_id
_pdbx_ligscreen_investigation_screening_exp.exp_acc
_pdbx_ligscreen_investigation_screening_exp.exp_method
_pdbx_ligscreen_investigation_screening_exp.exp_details
_pdbx_ligscreen_investigation_screening_exp.exp_external_url
_pdbx_ligscreen_investigation_screening_exp.data_deposited
_pdbx_ligscreen_investigation_screening_exp.instance_id
_pdbx_ligscreen_investigation_screening_exp.archived_data_id
exp1   1 1   FH123   1 1   FH123/exp1   'X-RAY DIFFRACTION'   ? http://www.fraghub.org/fh123456/1    N  1    ?   
exp2   1 1   FH123   1 2   FH123/exp2   'X-RAY DIFFRACTION'   ? http://www.fraghub.org/fh123456/2    Y  1    1   
exp3   1 1   FH123   1 3   FH123/exp3   'ELECTRON MICROSCOPY' ? http://www.fraghub.org/fh123456/3    Y  1    2   
exp3   1 1   FH123   1 3   FH123/exp3   'ELECTRON MICROSCOPY' ? http://www.fraghub.org/fh123456/3    Y  2    3   
exp4   1 1   FH123   1 4   FH123/exp4   'X-RAY DIFFRACTION'   ? http://www.fraghub.org/fh123456/4    N  1    ?   
exp5   1 1   FH123   2 5   FH123/exp5   'X-RAY DIFFRACTION'   ? http://www.fraghub.org/fh123456/5    N  1    ?   
exp6   1 1   FH123   2 6   FH123/exp6   'X-RAY DIFFRACTION'   ? http://www.fraghub.org/fh123456/6    N  1    ?   
exp7   1 1   FH123   2 7   FH123/exp7   'X-RAY DIFFRACTION'   ? http://www.fraghub.org/fh123456/7    N  1    ?   
exp8   1 1   FH123   2 8   FH123/exp8   'X-RAY DIFFRACTION'   ? http://www.fraghub.org/fh123456/8    N  1    ?
;

   #
save_
#
save__pdbx_ligscreen_investigation_screening_exp.screening_exp_id
   _item_description.description  "The value of _pdbx_ligscreen_investigation_screening_exp.id must uniquely identify a record in the pdbx_ligscreen_investigation_screening_exp list."
   #
   _item.name            "_pdbx_ligscreen_investigation_screening_exp.screening_exp_id"
   _item.category_id     pdbx_ligscreen_investigation_screening_exp
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_ligscreen_investigation_screening_exp.instance_id
   _item_description.description  
;              This value of _pdbx_ligscreen_investigation_screening_exp.instance_id identifiers a specific data record, 
               for a given experiment, in the pdbx_ligscreen_investigation_screening_exp category.
               For example if a liagnd or fragment is characterized by "Electron diffraction microscopy" an experiment will have two data records to link to both PDB and EMDB.
               Another example, to have both a hit ("On-site binding") and partial-hit ("Off-site binding"), an experiment will have two data records.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_screening_exp.instance_id"
   _item.category_id     pdbx_ligscreen_investigation_screening_exp
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_ligscreen_investigation_screening_exp.series_id
   _item_description.description  "This data item is a pointer to _pdbx_ligscreen_investigation_series.series_id in the PDBX_LIGSCREEN_INVESTIGATION_SERIES category."
   #
   _item.name            "_pdbx_ligscreen_investigation_screening_exp.series_id"
   _item.category_id     pdbx_ligscreen_investigation_screening_exp
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_ligscreen_investigation_series.series_id"
   _item_linked.child_name   "_pdbx_ligscreen_investigation_screening_exp.series_id"
   #
   _item_type.code  code
   #
save_
#
save__pdbx_ligscreen_investigation_screening_exp.campaign_id
   _item_description.description  "This data item is a pointer to _pdbx_ligscreen_investigation_campaign.campaign_id in the PDBX_LIGSCREEN_INVESTIGATION_CAMPAIGN category."
   #
   _item.name            "_pdbx_ligscreen_investigation_screening_exp.campaign_id"
   _item.category_id     pdbx_ligscreen_investigation_screening_exp
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_ligscreen_investigation_campaign.campaign_id"
   _item_linked.child_name   "_pdbx_ligscreen_investigation_screening_exp.campaign_id"
   #
   _item_type.code  code
   #
save_
#
save__pdbx_ligscreen_investigation_screening_exp.investigation_id
   _item_description.description  "This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category."
   #
   _item.name            "_pdbx_ligscreen_investigation_screening_exp.investigation_id"
   _item.category_id     pdbx_ligscreen_investigation_screening_exp
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_investigation.id"
   _item_linked.child_name   "_pdbx_ligscreen_investigation_screening_exp.investigation_id"
   #
   _item_type.code  code
   #
save_
#
save__pdbx_ligscreen_investigation_screening_exp.sample_id
   _item_description.description  
;              This data item is a pointer to _pdbx_investigation_sample.sample_id in the 
               PDBX_INVESTIGATION_SAMPLE category. This identifer indicates the 
               non-fragment screening components in the sample composition.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_screening_exp.sample_id"
   _item.category_id     pdbx_ligscreen_investigation_screening_exp
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_investigation_sample.sample_id"
   _item_linked.child_name   "_pdbx_ligscreen_investigation_screening_exp.sample_id"
   #
   _item_type.code  code
   #
save_
#
save__pdbx_ligscreen_investigation_screening_exp.lib_component_mix_id
   _item_description.description  
;             This data item is a pointer to _pdbx_ligscreen_investigation_lib_component_mix.id in the 
              PDBX_LIGSCREEN_INVETSIGATION_LIB_COMPONENT_MIX category. This identifer will form a reference
              to an aggregated list (n=>1) of components derived from the Chemical Library or Series.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_screening_exp.lib_component_mix_id"
   _item.category_id     pdbx_ligscreen_investigation_screening_exp
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_ligscreen_investigation_lib_component_mix.id"
   _item_linked.child_name   "_pdbx_ligscreen_investigation_screening_exp.lib_component_mix_id"
   #
   _item_type.code  int
   #
save_
#
save__pdbx_ligscreen_investigation_screening_exp.exp_acc
   _item_description.description  "An experiment-specific accession code."
   #
   _item.name            "_pdbx_ligscreen_investigation_screening_exp.exp_acc"
   _item.category_id     pdbx_ligscreen_investigation_screening_exp
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_ligscreen_investigation_screening_exp.exp_method
   _item_description.description  "The experimental method used for characterisation of the experimental record."
   #
   _item.name            "_pdbx_ligscreen_investigation_screening_exp.exp_method"
   _item.category_id     pdbx_ligscreen_investigation_screening_exp
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_pdbx_ligscreen_investigation_screening_exp.exp_method"  DLS                             "Dynamic Light Scattering"  
     "_pdbx_ligscreen_investigation_screening_exp.exp_method"  "ELECTRON MICROSCOPY"           "Electron Microscopy"  
     "_pdbx_ligscreen_investigation_screening_exp.exp_method"  "EM CRYST"                      "Electron Crystallography"  
     "_pdbx_ligscreen_investigation_screening_exp.exp_method"  EPR                             "Electron Paramagnetic Resonance"  
     "_pdbx_ligscreen_investigation_screening_exp.exp_method"  "Fiber diffraction"             "Fiber Diffraction"  
     "_pdbx_ligscreen_investigation_screening_exp.exp_method"  FRET                            "Fluorescence Transfer"  
     "_pdbx_ligscreen_investigation_screening_exp.exp_method"  IR                              "Infrared Spectroscopy"  
     "_pdbx_ligscreen_investigation_screening_exp.exp_method"  ITC                             "Isothermal Titration Calorimetry"  
     "_pdbx_ligscreen_investigation_screening_exp.exp_method"  "NEUTRON DIFFRACTION"           "Neutron Diffraction"  
     "_pdbx_ligscreen_investigation_screening_exp.exp_method"  "PREDICTION - Homology model"   "Homology or comparative model based on existing templates"  
     "_pdbx_ligscreen_investigation_screening_exp.exp_method"  "PREDICTION - Ab initio model"  "Ab initio or template-free models"  
     "_pdbx_ligscreen_investigation_screening_exp.exp_method"  "POWDER DIFFRACTION"            "Powder Diffraction"  
     "_pdbx_ligscreen_investigation_screening_exp.exp_method"  "SOLUTION NMR"                  "Solution NMR"  
     "_pdbx_ligscreen_investigation_screening_exp.exp_method"  "SOLID-STATE NMR"               "Solid-state NMR"  
     "_pdbx_ligscreen_investigation_screening_exp.exp_method"  "SOLUTION SCATTERING"           "Solution Scattering"  
     "_pdbx_ligscreen_investigation_screening_exp.exp_method"  SPR                             "Surface Plasmon Resonance"  
     "_pdbx_ligscreen_investigation_screening_exp.exp_method"  "X-RAY DIFFRACTION"             "X-ray Diffraction"  
   #
save_
#
save__pdbx_ligscreen_investigation_screening_exp.exp_details
   _item_description.description  "A description of any experiment specific aspects."
   #
   _item.name            "_pdbx_ligscreen_investigation_screening_exp.exp_details"
   _item.category_id     pdbx_ligscreen_investigation_screening_exp
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_ligscreen_investigation_screening_exp.exp_external_url
   _item_description.description  "A URL link to investigation-level data at an external resource."
   #
   _item.name            "_pdbx_ligscreen_investigation_screening_exp.exp_external_url"
   _item.category_id     pdbx_ligscreen_investigation_screening_exp
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_ligscreen_investigation_screening_exp.data_deposited
   _item_description.description  "Indicate whether data was deposited for this experiment or not."
   #
   _item.name            "_pdbx_ligscreen_investigation_screening_exp.data_deposited"
   _item.category_id     pdbx_ligscreen_investigation_screening_exp
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_pdbx_ligscreen_investigation_screening_exp.data_deposited"  N  "No. Data is NOT deposited."  
     "_pdbx_ligscreen_investigation_screening_exp.data_deposited"  Y  "Yes. Data is deposited."  
   #
save_
#
save__pdbx_ligscreen_investigation_screening_exp.archived_data_id
   _item_description.description  "This data item is a pointer to _pdbx_investigation_archived.data_id in the PDBX_INVESTIGATION_ARCHIVED_DATA category."
   #
   _item.name            "_pdbx_ligscreen_investigation_screening_exp.archived_data_id"
   _item.category_id     pdbx_ligscreen_investigation_screening_exp
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_investigation_archived_data.id"
   _item_linked.child_name   "_pdbx_ligscreen_investigation_screening_exp.archived_data_id"
   #
   _item_type.code  int
   #
save_
#
save_pdbx_ligscreen_investigation_screening_result
   _category.description     
;              The PDBX_LIGSCREEN_INVESTIGATION_SCREENING_RESULT category relates experiment records to the 
               any chemical library compound-binding or fragment-binding specific information. This includes 
               the list of any chemical library ligand(s) or fragment(s) present, the assessment of the result, 
               how that assessment was made, and any depositor provided details. An 'result' item also allows 
               for the description of experiments with multiple ligand or fragment results.
;

   _category.id              pdbx_ligscreen_investigation_screening_result
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_ligscreen_investigation_screening_result.screening_exp_id"  
     "_pdbx_ligscreen_investigation_screening_result.result_id"  
   #
   loop_
   _category_group.id
     inclusive_group  
     ligscreen_group  
   #
   _category_examples.detail  
;
    Theoretical example.
;

   _category_examples.case    
;
loop_
_pdbx_ligscreen_investigation_screening_result.screening_exp_id
_pdbx_ligscreen_investigation_screening_result.result_id
_pdbx_ligscreen_investigation_screening_result.outcome
_pdbx_ligscreen_investigation_screening_result.lib_component_id
_pdbx_ligscreen_investigation_screening_result.outcome_assessment
_pdbx_ligscreen_investigation_screening_result.outcome_description
_pdbx_ligscreen_investigation_screening_result.outcome_details
_pdbx_ligscreen_investigation_screening_result.reflns_res_high
exp1  1        miss           ?   automatic   Unknown                     ?   ?    
exp2  1        partial-hit    2   automatic   "Off-site binding"          ?   2.18 
exp3  1        hit            3   manual      "On-site binding"           ?   2.22 
exp3  2        partial-hit    3   manual      "Off-site binding"          ?   2.22 
exp4  1        partial-hit    4   refined     "On-site binding"           ?   1.90 
exp5  1        hit            5   refined     "Highest affinity hit"      ?   2.45 
exp6  1        miss           ?   manual      "No diffraction"            ?   ? 
exp7  1        miss           ?   manual      "No diffraction"            ?   ? 
exp8  1        miss           ?   manual      "Fragment unobserved"       ?   1.80
;

   #
save_
#
save__pdbx_ligscreen_investigation_screening_result.screening_exp_id
   _item_description.description  
;              This data item is a pointer to _pdbx_ligscreen_investigation_screening_exp.screening_exp_id in the
               PDBX_LIGSCREEN_INVESTIGATION_SCREENING_EXP category. Each result listed in this category is thus 
               linked to the experiment that generated the result.

               This id combined witn "result_id" gives each reported result a unique identifier.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_screening_result.screening_exp_id"
   _item.category_id     pdbx_ligscreen_investigation_screening_result
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_ligscreen_investigation_screening_exp.screening_exp_id"
   _item_linked.child_name   "_pdbx_ligscreen_investigation_screening_result.screening_exp_id"
   #
   _item_type.code  code
   #
save_
#
save__pdbx_ligscreen_investigation_screening_result.result_id
   _item_description.description  
;              This value of _pdbx_ligscreen_investigation_screening_exp.result_id identifiers a specific data result record, 
               for a given experiment, in the PDBX_LIGSCREEN_INVESTIGATION_SCREENING_EXP category.
               For example if a fragment is observed in the same experiment / structure to have binding in different places 
               ('On-site binding') and partial-hit ('Off-site binding') there would be a result_id = 1 and result_id = 2.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_screening_result.result_id"
   _item.category_id     pdbx_ligscreen_investigation_screening_result
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_ligscreen_investigation_screening_result.lib_component_id
   _item_description.description  
;              This data item is a pointer to _pdbx_ligscreen_investigation_lib_component.id 
               in the PDBX_LIGSCREEN_INVESTIGATION_LIB_COMPONENT category. This therefore identifies 
               a specific ligand or fragment component within the Chemical Library / Libraries / Series screened.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_screening_result.lib_component_id"
   _item.category_id     pdbx_ligscreen_investigation_screening_result
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_ligscreen_investigation_lib_component.id"
   _item_linked.child_name   "_pdbx_ligscreen_investigation_screening_result.lib_component_id"
   #
   _item_type.code  int
   #
save_
#
save__pdbx_ligscreen_investigation_screening_result.outcome
   _item_description.description  "The approximate assessment of the Chemical Library or Series ligand-binding event. This is to be provided at deposition."
   #
   _item.name            "_pdbx_ligscreen_investigation_screening_result.outcome"
   _item.category_id     pdbx_ligscreen_investigation_screening_result
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_pdbx_ligscreen_investigation_screening_result.outcome"  hit          .  
     "_pdbx_ligscreen_investigation_screening_result.outcome"  miss         .  
     "_pdbx_ligscreen_investigation_screening_result.outcome"  partial-hit  .  
     "_pdbx_ligscreen_investigation_screening_result.outcome"  in-progress  .  
   #
save_
#
save__pdbx_ligscreen_investigation_screening_result.outcome_assessment
   _item_description.description  "The method used for hit assessment of the chemical library or series ligand-binding event."
   #
   _item.name            "_pdbx_ligscreen_investigation_screening_result.outcome_assessment"
   _item.category_id     pdbx_ligscreen_investigation_screening_result
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_pdbx_ligscreen_investigation_screening_result.outcome_assessment"  automatic    "Binding assessed as part of the screening-facility's automated pipeline"  
     "_pdbx_ligscreen_investigation_screening_result.outcome_assessment"  refined      "Binding assessed after atomistic refinement"  
     "_pdbx_ligscreen_investigation_screening_result.outcome_assessment"  manual       "Binding assessed by direct human evaluation"  
     "_pdbx_ligscreen_investigation_screening_result.outcome_assessment"  in-progress  "Binding is still undergoing assessment"  
   #
save_
#
save__pdbx_ligscreen_investigation_screening_result.outcome_description
   _item_description.description  "Simplified description of any specific chemical library or series ligand-binding aspects."
   #
   _item.name            "_pdbx_ligscreen_investigation_screening_result.outcome_description"
   _item.category_id     pdbx_ligscreen_investigation_screening_result
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_pdbx_ligscreen_investigation_screening_result.outcome_description"  Unknown                        "detail decription to be added"  
     "_pdbx_ligscreen_investigation_screening_result.outcome_description"  "Off-site binding"             "detail decription to be added"  
     "_pdbx_ligscreen_investigation_screening_result.outcome_description"  "On-site binding"              "detail decription to be added"  
     "_pdbx_ligscreen_investigation_screening_result.outcome_description"  "Fragment unobserved"          "detail decription to be added"  
     "_pdbx_ligscreen_investigation_screening_result.outcome_description"  "Library chemical unobserved"  "detail decription to be added"  
     "_pdbx_ligscreen_investigation_screening_result.outcome_description"  "Highest affinity hit"         "detail decription to be added"  
     "_pdbx_ligscreen_investigation_screening_result.outcome_description"  "No diffraction"               "detail decription to be added"  
   #
save_
#
save__pdbx_ligscreen_investigation_screening_result.outcome_details
   _item_description.description  "Further details about the chemical library or series ligand-binding result."
   #
   _item.name            "_pdbx_ligscreen_investigation_screening_result.outcome_details"
   _item.category_id     pdbx_ligscreen_investigation_screening_result
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_ligscreen_investigation_screening_result.reflns_res_high
   _item_description.description  
;              The high resolution limit used for data processing in angstroms. For data archived to wwPDB, the coordinates deposited 
               should have the same number in the _reflns.d_resolution_high item. The criteria used to determine data resolution is 
               captured in other items in REFLNS category.  Resolution impacts on the certainity of a ligands position and/or identity.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_screening_result.reflns_res_high"
   _item.category_id     pdbx_ligscreen_investigation_screening_result
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_ligscreen_investigation_lib_component_mix
   _category.description     
;              The PDBX_LIGSCREEN_INVESTIGATION_LIB_COMPONENT_MIX category provides a mechanism to assign distinct combinations from the screened
               Chemical Library or Series compounds (n=>1) a unique singular identifier. This is particularly useful when each experiment involves the 
               target being exposed to a mixture of compounds, as occurs on occasion with fragment screening libraries. Individual ligands 
               or fragments in this category are referred to via their id as defined in the PDBX_LIGSCREEN_INVESTIGATION_LIB_COMPONENT category.
;

   _category.id              pdbx_ligscreen_investigation_lib_component_mix
   _category.mandatory_code  no
   #
   loop_
   _category_group.id
     inclusive_group  
     ligscreen_group  
   #
   loop_
   _category_key.name
     "_pdbx_ligscreen_investigation_lib_component_mix.id"  
     "_pdbx_ligscreen_investigation_lib_component_mix.lib_component_id"  
   #
   _category_examples.detail  
;
    Theoretical example.
;

   _category_examples.case    
;
loop_
_pdbx_ligscreen_investigation_lib_component_mix.id
_pdbx_ligscreen_investigation_lib_component_mix.lib_component_id
_pdbx_ligscreen_investigation_lib_component_mix.internal_id
1 1  Plate1_A1
1 2  Plate1_A1
1 3  Plate1_A1
2 4  Plate1_B1
2 5  Plate1_B1
2 6  Plate1_B1
3 7  Plate1_C1
3 8  Plate1_C1
3 9  Plate1_C1
;

   #
save_
#
save__pdbx_ligscreen_investigation_lib_component_mix.id
   _item_description.description  
;          The value of _pdbx_ligscreen_investigation_lib_component_mix.id must identify a distinct combination of
           one or more Chemical Library, Chemical Series or Fragment compound(s) used in one or more experiments.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component_mix.id"
   _item.category_id     pdbx_ligscreen_investigation_lib_component_mix
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component_mix.lib_component_id
   _item_description.description  
;              This data item is a pointer to _pdbx_ligscreen_investigation_lib_component.id in the
               PDBX_LIGSCREEN_INVESTIGATION_LIB_COMPONENT category. This identifer will therefore provide reference
               to a singular Chemical Library, Chemical Series or Fragment compound.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component_mix.lib_component_id"
   _item.category_id     pdbx_ligscreen_investigation_lib_component_mix
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_ligscreen_investigation_lib_component.id"
   _item_linked.child_name   "_pdbx_ligscreen_investigation_lib_component_mix.lib_component_id"
   #
   _item_type.code  int
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component_mix.internal_id
   _item_description.description  
;              The internal ID for screening solution for the Chemical library, Chemical Series or Fragment screening facility. 
               For example the ID could refered to the well in the plate, in combination of the screening plate number.
               This informationis from the author of investigation and provided as-is.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component_mix.internal_id"
   _item.category_id     pdbx_ligscreen_investigation_lib_component_mix
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save_pdbx_ligscreen_investigation_lib_component
   _category.description     
;              The PDBX_LIGSCREEN_INVESTIGATION_LIB_COMPONENT category records information about the chemical compounds
               in the Chemical Library (e.g. fragment), or Chemical Series used in the investigation such as name, 
               molecular weight, an InChI and InChIkey descriptor.
;

   _category.id              pdbx_ligscreen_investigation_lib_component
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_ligscreen_investigation_lib_component.id"
   #
   loop_
   _category_group.id
     inclusive_group  
     ligscreen_group  
   #
   _category_examples.detail  
;
    Theoretical example.
;

   _category_examples.case    
;
loop_
_pdbx_ligscreen_investigation_lib_component.id
_pdbx_ligscreen_investigation_lib_component.parent_id
_pdbx_ligscreen_investigation_lib_component.name
_pdbx_ligscreen_investigation_lib_component.details
_pdbx_ligscreen_investigation_lib_component.chem_comp_id
_pdbx_ligscreen_investigation_lib_component.formula
_pdbx_ligscreen_investigation_lib_component.formula_weight
_pdbx_ligscreen_investigation_lib_component.inchi_descriptor
_pdbx_ligscreen_investigation_lib_component.inchi_descriptor_software
_pdbx_ligscreen_investigation_lib_component.inchi_descriptor_software_version
_pdbx_ligscreen_investigation_lib_component.inchikey
_pdbx_ligscreen_investigation_lib_component.inchikey_software
_pdbx_ligscreen_investigation_lib_component.inchikey_software_version
_pdbx_ligscreen_investigation_lib_component.isomeric_smiles
_pdbx_ligscreen_investigation_lib_component.isomeric_smiles_software
_pdbx_ligscreen_investigation_lib_component.isomeric_smiles_software_version
_pdbx_ligscreen_investigation_lib_component.cas_identifier
1  1   VT00249  "unbound form"  ?   C9H9NO2      163.2  'InChI=1S/C9H9NO2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m0/s1'                                    INCHI  1.03  QDMNNMIOWVJVLY-QMMMGPOBSA-N   INCHI  1.03   ?   ?   ?   ? 
2  1   VT00245  ?               ?   C9H8N2O2S    208.2  'InChI=1S/C9H8N2O2S/c1-5-2-3-8(14-5)6-4-7(9(12)13)11-10-6/h2-4H,1H3,(H,10,11)(H,12,13)'                               INCHI  1.03  JIJVBLCUMDFCFW-UHFFFAOYSA-N   INCHI  1.03   ?   ?   ?   ? 
3  1   VT00220  ?               ?   C6H6F3N3O    193.1  'InChI=1S/C6H6F3N3O/c1-12-3(5(10)13)2-4(11-12)6(7,8)9/h2H,1H3,(H2,10,13)'                                             INCHI  1.03  RGXJDXSOGHNPHB-UHFFFAOYSA-N   INCHI  1.03   ?   ?   ?   ? 
4  1   VT00087  ?               ?   C8H12N4      164.2  'InChI=1S/C8H12N4/c9-7-5-10-6-8(11-7)12-3-1-2-4-12/h5-6H,1-4H2,(H2,9,11)'                                             INCHI  1.03  DRGYQBNAVLYUSQ-UHFFFAOYSA-N   INCHI  1.03   ?   ?   ?   ? 
5  1   VT00225  ?               ?   C5H5F3N2     150.1  'InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)'                                                          INCHI  1.03  DLCHCAYDSKIFIN-UHFFFAOYSA-N   INCHI  1.03   ?   ?   ?   ? 
6  1   VT00162  ?               ?   C12H9N3      195.2  'InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)'                                        INCHI  1.03  BOUOQESVDURNSB-UHFFFAOYSA-N   INCHI  1.03   ?   ?   ?   ? 
7  1   VT00257  ?               ?   C6H10N2O3S   190.2  'InChI=1S/C6H10N2O3S/c1-4-6(5(2)11-8-4)12(9,10)7-3/h7H,1-3H3'                                                         INCHI  1.03  PBAHROBCZQANJL-UHFFFAOYSA-N   INCHI  1.03   ?   ?   ?   ? 
8  1   VT00084  ?               ?   C12H15NO4S   269.3  'InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1'    INCHI  1.03  CGPHGPCHVUSFFA-NSHDSACASA-N   INCHI  1.03   ?   ?   ?   ? 
9  1   VT00190  ?               ?   C10H12N2O    176.2  'InChI=1S/C10H12N2O/c1-8-11-9-4-2-3-5-10(9)12(8)6-7-13/h2-5,13H,6-7H2,1H3'                                            INCHI  1.03  CURPBJGJXFWNMF-UHFFFAOYSA-N   INCHI  1.03   ?   ?   ?   ?
;

   #
save_
#
save__pdbx_ligscreen_investigation_lib_component.id
   _item_description.description  "The value of pdbx_ligscreen_investigation_lib_component.id must uniquely identify a record in the PDBX_LIGSCREEN_INVESTIGATION_LIB_COMPONENT list."
   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component.id"
   _item.category_id     pdbx_ligscreen_investigation_lib_component
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component.parent_id
   _item_description.description  
;          This data item is enables there to be a precursor decsribed as well as the reacted chemical entity once it is covalently bound to the protein. 
           This data item has been designed to capture before and after chemical structures of fragments in fragment-based covalent ligand discovery investigation
;

   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component.parent_id"
   _item.category_id     pdbx_ligscreen_investigation_lib_component
   _item.mandatory_code  no
   #
   _item_type.code  int
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component.name
   _item_description.description  "The full name or alphanumeric identifier for the Chemical Library or Series compound."
   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component.name"
   _item.category_id     pdbx_ligscreen_investigation_lib_component
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component.details
   _item_description.description  "A description of any specific aspects relating to the Chemical Library or Series compound."
   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component.details"
   _item.category_id     pdbx_ligscreen_investigation_lib_component
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component.chem_comp_id
   _item_description.description  
;              The wwPDB Chemical Component Dictionary (CCD) code for the Chemical Library or Series compound. In instances 
               where codes are unknown or yet-to-be processed, '?' can be used as placeholders.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component.chem_comp_id"
   _item.category_id     pdbx_ligscreen_investigation_lib_component
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component.formula
   _item_description.description  
;              The formula for the Chemical Library or Series component. Formulae 
               are written according to the following rules:

               (1) Only recognized element symbols may be used.

               (2) Each element symbol is followed by a 'count' number. A count
                  of '1' may be omitted.

               (3) A space or parenthesis must separate each cluster of
                  (element symbol + count), but in general parentheses are
                  not used.

               (4) The order of elements depends on whether carbon is
                  present or not. If carbon is present, the order should be:
                  C, then H, then the other elements in alphabetical order
                  of their symbol. If carbon is not present, the elements
                  are listed purely in alphabetic order of their symbol. This
                  is the 'Hill' system used by Chemical Abstracts.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component.formula"
   _item.category_id     pdbx_ligscreen_investigation_lib_component
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "C29 H40 N2 O7 S"
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component.formula_weight
   _item_description.description  "Formula mass in daltons of the Chemical Library or Chemical Series compound."
   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component.formula_weight"
   _item.category_id     pdbx_ligscreen_investigation_lib_component
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  1.0  
     1.0  1.0  
   #
   _item_type.code  float
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component.inchi_descriptor
   _item_description.description  "This InChI descriptor value for the Chemical Library or Chemical Series compound."
   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component.inchi_descriptor"
   _item.category_id     pdbx_ligscreen_investigation_lib_component
   _item.mandatory_code  yes
   #
   _item_type.code  inchi
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component.inchi_descriptor_software
   _item_description.description  
;              This data item contains the name of the program or software library used 
               to compute the InChI descriptor for the Chemical Library or Chemical Series compound.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component.inchi_descriptor_software"
   _item.category_id     pdbx_ligscreen_investigation_lib_component
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
   _item_examples.detail
     OPENEYE    "OpenEye software library"  
     CACTVS     "CACTVS software library"  
     RDKIT      "RDKIT software library"  
     DAYLIGHT   "Daylight software library"  
     INCHI      "IUPAC's InChI software library"  
     OPENBABEL  "OpenBabel software library"  
     OTHER      "Other program or library"  
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component.inchi_descriptor_software_version
   _item_description.description  
;              This data item contains the version of the program or software library used 
               to compute the InChI descriptor for the Chemical Library or Chemical Series compound.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component.inchi_descriptor_software_version"
   _item.category_id     pdbx_ligscreen_investigation_lib_component
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component.inchikey
   _item_description.description  "This InChIKey descriptor value for the Chemical Library or Chemical Series compound."
   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component.inchikey"
   _item.category_id     pdbx_ligscreen_investigation_lib_component
   _item.mandatory_code  yes
   #
   _item_type.code  inchikey
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component.inchikey_software
   _item_description.description  
;              This data item contains the name of the program or software library used to compute 
               the InChIKey descriptor for the Chemical Library or Chemical Series compound.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component.inchikey_software"
   _item.category_id     pdbx_ligscreen_investigation_lib_component
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
   _item_examples.detail
     OPENEYE    "OpenEye software library"  
     CACTVS     "CACTVS software library"  
     RDKIT      "RDKIT software library"  
     DAYLIGHT   "Daylight software library"  
     INCHI      "IUPAC's InChI software library"  
     OPENBABEL  "OpenBabel software library"  
     OTHER      "Other program or library"  
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component.inchikey_software_version
   _item_description.description  
;              This data item contains the version of the program or software library used 
               to compute the InChI descriptor for the Chemical Library or Chemical Series compound.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component.inchikey_software_version"
   _item.category_id     pdbx_ligscreen_investigation_lib_component
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component.isomeric_smiles
   _item_description.description  
;
               This SMILES descriptor for Chemical Library or Chemical Series compound including information about configuration around
               double bonds and chirality. An isomeric SMILES is also known as an CANONICALIZED SMILES.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component.isomeric_smiles"
   _item.category_id     pdbx_ligscreen_investigation_lib_component
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component.isomeric_smiles_software
   _item_description.description  
;              This data item contains the name of the program or library used to compute the 
               SMILES descriptor for the Chemical Library or Chemical Series compound.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component.isomeric_smiles_software"
   _item.category_id     pdbx_ligscreen_investigation_lib_component
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
   _item_examples.detail
     OPENEYE    "OpenEye software library"  
     CACTVS     "CACTVS software library"  
     RDKIT      "RDKIT software library"  
     DAYLIGHT   "Daylight software library"  
     INCHI      "IUPAC's InChI software library"  
     OPENBABEL  "OpenBabel software library"  
     OTHER      "Other program or software library"  
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component.isomeric_smiles_software_version
   _item_description.description  
;              This data item contains the version of the program or library used to compute the 
               SMILES descriptor for the Chemical Library or Chemical Series compound.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component.isomeric_smiles_software_version"
   _item.category_id     pdbx_ligscreen_investigation_lib_component
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_ligscreen_investigation_lib_component.cas_identifier
   _item_description.description  "This Chemical Abstracts Service (CAS) identifier for the Chemical Library or Chemical Series compound."
   #
   _item.name            "_pdbx_ligscreen_investigation_lib_component.cas_identifier"
   _item.category_id     pdbx_ligscreen_investigation_lib_component
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_investigation_archived_data
   _category.description     "The PDBX_INVESTIGATION_ARCHIVED_DATA category contains the entries (PDB / EMDB / BMRB / etc) that are contained in the investigation."
   _category.id              pdbx_investigation_archived_data
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_investigation_archived_data.id"
   #
   loop_
   _category_group.id
     inclusive_group      
     investigation_group  
   #
   _category_examples.detail  
;
    Theoretical example.
;

   _category_examples.case    
;
_pdbx_investgation_archived_data.investigation_id 
_pdbx_investgation_archived_data.id 
_pdbx_investgation_archived_data.archive_db_name 
_pdbx_investgation_archived_data.archive_db_acc 
_pdbx_investgation_archived_data.archived_data_details 
_pdbx_investgation_archived_data.archived_url 
_pdbx_investgation_archived_data.archived_doi
FH123   1  'X-ray Diffraction'  PDB   1A3N 'DEOXY HUMAN HEMOGLOBIN'  https://www.wwpdb.org/pdb?id=pdb_00001a3n   10.2210/pdb1a3n/pdb
FH123   2  'X-ray Diffraction'  PDB   4NI0 'Quaternary R3 CO-liganded hemoglobin structure in complex with a thiol containing compound'  https://www.wwpdb.org/pdb?id=pdb_00004ni0   10.2210/pdb4ni0/pdb
;

   #
save_
#
save__pdbx_investigation_archived_data.id
   _item_description.description  
;              The value of _pdbx_investigation_archived_data.archived_data_id must uniquely identify a record
               in the PDBX_INVESTIGATION_ARCHIVED_DATA list.
;

   #
   _item.name            "_pdbx_investigation_archived_data.id"
   _item.category_id     pdbx_investigation_archived_data
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_investigation_archived_data.investigation_id
   _item_description.description  "This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category."
   #
   _item.name            "_pdbx_investigation_archived_data.investigation_id"
   _item.category_id     pdbx_investigation_archived_data
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_investigation.id"
   _item_linked.child_name   "_pdbx_investigation_archived_data.investigation_id"
   #
   _item_type.code  code
   #
save_
#
save__pdbx_investigation_archived_data.archive_db_name
   _item_description.description  "The primary external resource where relevant experimental or processed data is archived."
   #
   _item.name            "_pdbx_investigation_archived_data.archive_db_name"
   _item.category_id     pdbx_investigation_archived_data
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_pdbx_investigation_archived_data.archive_db_name"  AlphaFoldDB  AlphaFoldDB  
     "_pdbx_investigation_archived_data.archive_db_name"  BMRB         "Biological Magnetic Resonance Bank"  
     "_pdbx_investigation_archived_data.archive_db_name"  EMDB         "Electron Microscopy Data Bank"  
     "_pdbx_investigation_archived_data.archive_db_name"  EMPIAR       "Electron Microscopy Public Image Archive"  
     "_pdbx_investigation_archived_data.archive_db_name"  IRRMC        "Integrated Resource for Reproducibility in Macromolecular Crystallography"  
     "_pdbx_investigation_archived_data.archive_db_name"  MA           "Model Archive"  
     "_pdbx_investigation_archived_data.archive_db_name"  Other        Other  
     "_pdbx_investigation_archived_data.archive_db_name"  PCDDB        "Protein Circular Dichroism Data Bank"  
     "_pdbx_investigation_archived_data.archive_db_name"  PDB          "Protein Data Bank"  
     "_pdbx_investigation_archived_data.archive_db_name"  PDB-IHM      PDB-IHM  
     "_pdbx_investigation_archived_data.archive_db_name"  PubChem      PubChem  
     "_pdbx_investigation_archived_data.archive_db_name"  SASBDB       "Small Angle Scattering Biological Data Bank"  
     "_pdbx_investigation_archived_data.archive_db_name"  SBGRID       "SBGrid Consortium, Harvard Medical School"  
     "_pdbx_investigation_archived_data.archive_db_name"  SWISS-MODEL  "SWISS-MODEL, SIB"  
     "_pdbx_investigation_archived_data.archive_db_name"  Zenodo       "Zenodo, CERN"  
   #
save_
#
save__pdbx_investigation_archived_data.archive_db_acc
   _item_description.description  "The specific cc code for the data, e.g. pdb ID 1ABC."
   #
   _item.name            "_pdbx_investigation_archived_data.archive_db_acc"
   _item.category_id     pdbx_investigation_archived_data
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_investigation_archived_data.archived_data_details
   _item_description.description  
;              A description of any experiment/arcived data specific aspects.
               This can potential be the data archive entry title. 
               Potentially this entry title can be pulled into the system if the section is blank.
;

   #
   _item.name            "_pdbx_investigation_archived_data.archived_data_details"
   _item.category_id     pdbx_investigation_archived_data
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_investigation_archived_data.archived_data_url
   _item_description.description  "A URL link to experiment-level data at an external resource."
   #
   _item.name            "_pdbx_investigation_archived_data.archived_data_url"
   _item.category_id     pdbx_investigation_archived_data
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save__pdbx_investigation_archived_data.archived_data_doi
   _item_description.description  "A doi to experiment-level data at an external resource."
   #
   _item.name            "_pdbx_investigation_archived_data.archived_data_doi"
   _item.category_id     pdbx_investigation_archived_data
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
save_
#
save_pdbx_investigation_sample
   _category.description     
;              The PDBX_INVESTIGATION_SAMPLE category contains the description of sample that was common 
               for a series of experiments. Each record is an aggregation of polymers and non-polymers.
;

   _category.id              pdbx_investigation_sample
   _category.mandatory_code  yes
   #
   loop_
   _category_key.name
     "_pdbx_investigation_sample.sample_id"  
     "_pdbx_investigation_sample.investigation_id"  
   #
   loop_
   _category_group.id
     inclusive_group             
     investigation_sample_group  
   #
   _category_examples.detail  
;
    Theoretical example 1.
;

   _category_examples.case    
;
loop_
_pdbx_investigation_sample.sample_id
_pdbx_investigation_sample.investigation_id
_pdbx_investigation_sample.poly_descript_id
_pdbx_investigation_sample.nonpoly_descript_id
_pdbx_investigation_sample.descript_id
1  1     1   1   1   
2  1     1   2   1   
3  1     2   3   2   
4  1     3   4   3
;

   #
save_
#
save__pdbx_investigation_sample.sample_id
   _item_description.description  
;              The value of _pdbx_investigation_sample.sample_id must uniquely identify a record
               in the PDBX_INVESTIGATION_SAMPLE list.
;

   #
   _item.name            "_pdbx_investigation_sample.sample_id"
   _item.category_id     pdbx_investigation_sample
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
save_
#
save__pdbx_investigation_sample.investigation_id
   _item_description.description  "This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category."
   #
   _item.name            "_pdbx_investigation_sample.investigation_id"
   _item.category_id     pdbx_investigation_sample
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_investigation.id"
   _item_linked.child_name   "_pdbx_investigation_sample.investigation_id"
   #
   _item_type.code  code
   #
save_
#
save__pdbx_investigation_sample.poly_descript_id
   _item_description.description  
;              This data item is a pointer to _pdbx_investigation_poly_descript.id in the 
               PDBX_INVESTIGATION_POLY_DESCRIPT category. This identifer will form a reference
               to an aggregated list (n=>1) of macromolecular sample components.
;

   #
   _item.name            "_pdbx_investigation_sample.poly_descript_id"
   _item.category_id     pdbx_investigation_sample
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_investigation_poly_descript.id"
   _item_linked.child_name   "_pdbx_investigation_sample.poly_descript_id"
   #
   _item_type.code  int
   #
save_
#
save__pdbx_investigation_sample.nonpoly_descript_id
   _item_description.description  
;              This data item is a pointer to _pdbx_investigation_nonpoly_descript.id in the 
               PDBX_INVESTIGATION_NONPOLY_DESCRIPT category. This identifer will form a reference
               to an aggregated list (n=>1) of small molecule sample components.
               
               These "small molecules" are those which are not classes as polymers 
               or compounds (or those directly derived from) the fragment library.
               If an experiment has an associated PDB entry - these non-polymers do
               not have to be modelled. However they should be described as a sample
               component.
;

   #
   _item.name            "_pdbx_investigation_sample.nonpoly_descript_id"
   _item.category_id     pdbx_investigation_sample
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_investigation_nonpoly_descript.id"
   _item_linked.child_name   "_pdbx_investigation_sample.nonpoly_descript_id"
   #
   _item_type.code  int
   #
save_
#
save__pdbx_investigation_sample.descript_id
   _item_description.description  
;              This data item is a pointer to _pdbx_investigation_entity.descript_id in the 
               PDBX_INVESTIGATION_ENTITY category. This identifer will form a reference
               to an aggregated list (n=>1) of describing the source organism(s).
;

   #
   _item.name            "_pdbx_investigation_sample.descript_id"
   _item.category_id     pdbx_investigation_sample
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_investigation_descript.id"
   _item_linked.child_name   "_pdbx_investigation_sample.descript_id"
   #
   _item_type.code  int
   #
save_
#
save_pdbx_investigation_entity
   _category.description     
;              The PDBX_INVESTIGATION_ENTITY category records information about the sample used in the investigation
               such as the source organism of the gene, or if isolated from natural source, the source organism for the 
               organelle, complex or polymer, decsribed in terms of scientific name and taxonomy id.
;

   _category.id              pdbx_investigation_entity
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_investigation_entity.entity_id"
   #
   loop_
   _category_group.id
     inclusive_group             
     investigation_sample_group  
   #
   _category_examples.detail  
;
    Theoretical example.
;

   _category_examples.case    
;
loop_
_pdbx_investigation_entity.entity_id 
_pdbx_investigation_entity.poly_entity_id 
_pdbx_investigation_entity.src_method
_pdbx_investigation_entity.src_organism_scientific 
_pdbx_investigation_entity.src_ncbi_taxonomy_id 
1  1   man  'Homo sapiens' 9606
2  2   man  'Homo sapiens' 9606
;

   #
save_
#
save__pdbx_investigation_entity.entity_id
   _item_description.description  "The value of _pdbx_investigation_entity.entity_id must uniquely identify a record in the PDBX_INVESTIGATION_ENTITY list."
   #
   _item.name            "_pdbx_investigation_entity.entity_id"
   _item.category_id     pdbx_investigation_entity
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_investigation_entity.poly_entity_id
   _item_description.description  
;              This data item is a pointer to _pdbx_investigation_entity_poly.poly_entity_id in the PDBX_INVESTIGATION_ENTITY_POLY category.
               This identifer will therefore provide reference to a singular polymer entity.
;

   #
   _item.name            "_pdbx_investigation_entity.poly_entity_id"
   _item.category_id     pdbx_investigation_entity
   _item.mandatory_code  no
   #
   _item_linked.parent_name  "_pdbx_investigation_entity_poly.poly_entity_id"
   _item_linked.child_name   "_pdbx_investigation_entity.poly_entity_id"
   #
   _item_type.code  int
   #
save_
#
save__pdbx_investigation_entity.src_method
   _item_description.description  "Defines the production method for the entity."
   #
   _item.name            "_pdbx_investigation_entity.src_method"
   _item.category_id     pdbx_investigation_entity
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_pdbx_investigation_entity.src_method"  man  "Entity isolated from a genetically manipulated source"  
     "_pdbx_investigation_entity.src_method"  nat  "Entity isolated from a natural source"  
     "_pdbx_investigation_entity.src_method"  syn  "Entity obtained synthetically"  
   #
   _pdbx_item.name            "_pdbx_investigation_entity.src_method"
   _pdbx_item.mandatory_code  yes
   #
save_
#
save__pdbx_investigation_entity.src_organism_scientific
   _item_description.description  
;              The scientific name of the organism from which an entity within the sample was derived.
               The organism name is for the source of the gene for samples that are isolated from a 
               genetically manipulated source (e.g. recombinant expression), or which are chemically 
               synthesized. The organism name is for both the source of the gene and/or the entity 
               if sample is isolated from a natural source.
;

   #
   _item.name            "_pdbx_investigation_entity.src_organism_scientific"
   _item.category_id     pdbx_investigation_entity
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  "Mus musculus"
   #
   _pdbx_item.name            "_pdbx_investigation_entity.src_organism_scientific"
   _pdbx_item.mandatory_code  yes
   #
save_
#
save__pdbx_investigation_entity.src_ncbi_taxonomy_id
   _item_description.description  
;  NCBI Taxonomy identifier for the source organism.
   In this context, the source organism is the source of the gene 
   for samples that are isolated from a genetically manipulated source 
   (e.g. recombinant expression), or which are chemically synthesized. 
   The organism name is for both the source of the gene and/or the entity 
   if sample is isolated from a natural source.

   Reference:

   Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD,
   Tatusova TA, Rapp BA (2000). Database resources of the National
   Center for Biotechnology Information. Nucleic Acids Res 2000 Jan
   1;28(1):10-4

   Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA,
   Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18.
;

   #
   _item.name            "_pdbx_investigation_entity.src_ncbi_taxonomy_id"
   _item.category_id     pdbx_investigation_entity
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _pdbx_item.name            "_pdbx_investigation_entity.src_ncbi_taxonomy_id"
   _pdbx_item.mandatory_code  yes
   #
save_
#
save_pdbx_investigation_descript
   _category.description     
;              The PDBX_INVESTIGATION_DESCRIPT category provides a mechanism to assign distinct combinations
               of sample source organism(s) (n=>1) a unique singular identifier. The source organism(s) will be 
               referred to via their entity_id as defined in the PDBX_INVESTIGATION_DESCRIPT category.
;

   _category.id              pdbx_investigation_descript
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_investigation_descript.id"  
     "_pdbx_investigation_descript.entity_id"  
   #
   loop_
   _category_group.id
     inclusive_group             
     investigation_sample_group  
   #
   _category_examples.detail  
;
    Theoretical example.
;

   _category_examples.case    
;
loop_
_pdbx_investigation_descript.id
_pdbx_investigation_descript.entity_id
1 1
1 2
#
;

   #
save_
#
save__pdbx_investigation_descript.id
   _item_description.description  
;              The value of _pdbx_investigation_descript.id must identify a distinct combination of sample 
               source organism(s) used in one or more experiments.
;

   #
   _item.name            "_pdbx_investigation_descript.id"
   _item.category_id     pdbx_investigation_descript
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_investigation_descript.entity_id
   _item_description.description  
;              This data item is a pointer to _pdbx_investigation_entity.entity_id in the PDBX_INVESTIGATION_ENTITY category.
               This identifer will therefore provide reference to a singular sample source organism.
;

   #
   _item.name            "_pdbx_investigation_descript.entity_id"
   _item.category_id     pdbx_investigation_descript
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_investigation_entity.entity_id"
   _item_linked.child_name   "_pdbx_investigation_descript.entity_id"
   #
   _item_type.code  int
   #
save_
#
save_pdbx_investigation_poly_descript
   _category.description     
;              The PDBX_INVESTIGATION_POLY_DESCRIPT category provides a mechanism to assign distinct combinations
               of polymers (n=>1) a unique singular identifier. Polymers will be referred to via
               their entity_id as defined in the PDBX_INVESTIGATION_POLY_DESCRIPT category.
;

   _category.id              pdbx_investigation_poly_descript
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_investigation_poly_descript.id"  
     "_pdbx_investigation_poly_descript.poly_entity_id"  
   #
   loop_
   _category_group.id
     inclusive_group             
     investigation_sample_group  
   #
   _category_examples.detail  
;
    Theoretical example.
;

   _category_examples.case    
;
loop_
_pdbx_investigation_poly_descript.id
_pdbx_investigation_poly_descript.poly_entity_id
1 1
1 2
#
;

   #
save_
#
save__pdbx_investigation_poly_descript.id
   _item_description.description  
;              The value of _pdbx_investigation_poly_descript.id must identify a distinct combination of polymer
               components used in one or more experiments.
;

   #
   _item.name            "_pdbx_investigation_poly_descript.id"
   _item.category_id     pdbx_investigation_poly_descript
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_investigation_poly_descript.poly_entity_id
   _item_description.description  
;              This data item is a pointer to _pdbx_investigation_poly_entity.poly_entity_id in the PDBX_INVESTIGATION_ENTITY_POLY category.
               This identifer will therefore provide reference to a singular polymer entity.
;

   #
   _item.name            "_pdbx_investigation_poly_descript.poly_entity_id"
   _item.category_id     pdbx_investigation_poly_descript
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_investigation_entity_poly.poly_entity_id"
   _item_linked.child_name   "_pdbx_investigation_poly_descript.poly_entity_id"
   #
   _item_type.code  int
   #
save_
#
save_pdbx_investigation_nonpoly_descript
   _category.description     
;              The PDBX_INVESTIGATION_NONPOLY_DESCRIPT category describes the chemical components in the protein sample or crystallization conditions.
               It provides a mechanism to assign distinct combinations of small molecules (n=>1) a unique singular identifier. For example if there are 
               two crystal condition, id 1 corresponse to one buffer, precipitant, additive combination, whereas id 2 is a different combination. 
               The small molecules in the comnbination will be referred to via their entity_id as defined in the PDBX_INVESTIGATION_ENTITY_NONPOLY category.
;

   _category.id              pdbx_investigation_nonpoly_descript
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_investigation_nonpoly_descript.id"  
     "_pdbx_investigation_nonpoly_descript.nonpoly_entity_id"  
   #
   loop_
   _category_group.id
     inclusive_group             
     investigation_sample_group  
   #
   _category_examples.detail  
;
    Theoretical example.
;

   _category_examples.case    
;
loop_
_pdbx_investigation_nonpoly_descript.id
_pdbx_investigation_nonpoly_descript.nonpoly_entity_id
1 1
1 4
1 5
1 6 
1 7
2 2
2 4
2 5
2 6
2 7
3 2
3 3
3 4
3 5
3 6
3 7
4 1
4 3
4 4
4 5
4 6
4 7
#
;

   #
save_
#
save__pdbx_investigation_nonpoly_descript.id
   _item_description.description  
;              The value of _pdbx_investigation_nonpoly_descript.id must identify a distinct combination of small
               molecule components used in one or more experiments.
;

   #
   _item.name            "_pdbx_investigation_nonpoly_descript.id"
   _item.category_id     pdbx_investigation_nonpoly_descript
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_investigation_nonpoly_descript.nonpoly_entity_id
   _item_description.description  
;          This data item is a pointer to _pdbx_investigation_entity_nonpoly.nonpoly_entity_id in the PDBX_INVESTIGATION_ENTITY_NONPOLY
           category. This identifer will therefore provide reference to a singular small molecule.
;

   #
   _item.name            "_pdbx_investigation_nonpoly_descript.nonpoly_entity_id"
   _item.category_id     pdbx_investigation_nonpoly_descript
   _item.mandatory_code  yes
   #
   _item_linked.parent_name  "_pdbx_investigation_entity_nonpoly.nonpoly_entity_id"
   _item_linked.child_name   "_pdbx_investigation_nonpoly_descript.nonpoly_entity_id"
   #
   _item_type.code  int
   #
save_
#
save_pdbx_investigation_entity_poly
   _category.description     
;              The PDBX_INVESTIGATION_ENTITY_POLY category records information about the polymers used in the investigation
               such as polymer-type, one-letter sequence code, and any external DB accession.
;

   _category.id              pdbx_investigation_entity_poly
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_investigation_entity_poly.poly_entity_id"
   #
   loop_
   _category_group.id
     inclusive_group             
     investigation_sample_group  
   #
   _category_examples.detail  
;
    Theoretical example.
;

   _category_examples.case    
;
loop_
_pdbx_investigation_entity_poly.poly_entity_id 
_pdbx_investigation_entity_poly.type 
_pdbx_investigation_entity_poly.seq_one_letter_code_sample 
_pdbx_investigation_entity_poly.seq_one_letter_code_with_ntsd 
_pdbx_investigation_entity_poly.ref_db_name 
_pdbx_investigation_entity_poly.ref_db_acc 
_pdbx_investigation_entity_poly.ref_db_code 
1  polypeptide(L)   MVHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH (MSE)VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAV(MSE)GNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH    UNP  P68871   HBB_HUMAN
2  polypeptide(L)   MVLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR      (MSE)VLSPADKTNVKAAWGKVGAHAGEYGAEALER(MSE)FLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDD(MSE)PNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR     UNP  P69905   HBA_HUMAN
;

   #
save_
#
save__pdbx_investigation_entity_poly.poly_entity_id
   _item_description.description  "The value of _pdbx_investigation_entity_poly.poly_entity_id must uniquely identify a record in the PDBX_INVESTIGATION_ENTITY_POLY list."
   #
   _item.name            "_pdbx_investigation_entity_poly.poly_entity_id"
   _item.category_id     pdbx_investigation_entity_poly
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_investigation_entity_poly.type
   _item_description.description  "Defines the type of the entity."
   #
   _item.name            "_pdbx_investigation_entity_poly.type"
   _item.category_id     pdbx_investigation_entity_poly
   _item.mandatory_code  yes
   #
   _item_type.code  ucode
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_pdbx_investigation_entity_poly.type"  polypeptide(D)                                       .  
     "_pdbx_investigation_entity_poly.type"  polypeptide(L)                                       .  
     "_pdbx_investigation_entity_poly.type"  polydeoxyribonucleotide                              .  
     "_pdbx_investigation_entity_poly.type"  polyribonucleotide                                   .  
     "_pdbx_investigation_entity_poly.type"  "polydeoxyribonucleotide/polyribonucleotide hybrid"  .  
     "_pdbx_investigation_entity_poly.type"  cyclic-pseudo-peptide                                .  
     "_pdbx_investigation_entity_poly.type"  "peptide nucleic acid"                               .  
     "_pdbx_investigation_entity_poly.type"  other                                                .  
   #
save_
#
save__pdbx_investigation_entity_poly.seq_one_letter_code_sample
   _item_description.description  
;              Canonical sequence of protein or nucleic acid polymer in standard
               one-letter codes of amino acids or nucleotides,
               corresponding to the sequence in
               _pdbx_investigation_entity_poly.seq_one_letter_code_with_ntsd. 

               Non-standard amino acids/nucleotides are represented by letter 'X', 
               or the parent amino acid/nucleotide if the Chemical Component Dictionary 
               (CCD) code has _chem_comp.mon_nstd_parent_comp_id record.

               For modifications with several parent amino acids,
	            all corresponding parent amino acid codes will be listed
	            (ex. chromophores).
               
               Deoxynucleotides are represented by their canonical one-letter codes of A,
               C, G, or T.

A  for alanine or adenine
B  for ambiguous asparagine/aspartic-acid
R  for arginine
N  for asparagine
D  for aspartic-acid
C  for cysteine or cystine or cytosine
Q  for glutamine
E  for glutamic-acid
Z  for ambiguous glutamine/glutamic acid
G  for glycine or guanine
H  for histidine
I  for isoleucine
L  for leucine
K  for lysine
M  for methionine
F  for phenylalanine
P  for proline
S  for serine
T  for threonine or thymine
W  for tryptophan
Y  for tyrosine
V  for valine
U  for uracil
O  for water
X  for other
;

   #
   _item.name            "_pdbx_investigation_entity_poly.seq_one_letter_code_sample"
   _item.category_id     pdbx_investigation_entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  
;
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD
;

   #
save_
#
save__pdbx_investigation_entity_poly.seq_one_letter_code_with_ntsd
   _item_description.description  
;              Sequence of protein or nucleic acid polymer in standard one-letter codes of amino
               acids or nucleotides. Non-standard amino acids/nucleotides are represented by their
               Chemical Component Dictionary (CCD) codes in parenthesis. Deoxynucleotides are
               represented by the specially-assigned 2-letter CCD codes in parenthesis, with 'D'
               prefix added to their ribonucleotide counterparts.

A for Alanine or Adenosine-5'-monophosphate
C for Cysteine or Cytidine-5'-monophosphate
D for Aspartic acid
E for Glutamic acid
F for Phenylalanine
G for Glycine or Guanosine-5'-monophosphate
H for Histidine
I for Isoleucine or Inosinic Acid
L for Leucine
K for Lysine
M for Methionine
N for Asparagine  or Unknown ribonucleotide
O for Pyrrolysine
P for Proline
Q for Glutamine
R for Arginine
S for Serine
T for Threonine
U for Selenocysteine or Uridine-5'-monophosphate
V for Valine
W for Tryptophan
Y for Tyrosine
(DA) for 2'-deoxyadenosine-5'-monophosphate
(DC) for 2'-deoxycytidine-5'-monophosphate
(DG) for 2'-deoxyguanosine-5'-monophosphate
(DT) for Thymidine-5'-monophosphate
(MSE) for Selenomethionine
(SEP) for Phosphoserine
(PTO) for Phosphothreonine
(PTR) for Phosphotyrosine
(PCA) for Pyroglutamic acid
(UNK) for Unknown amino acid
(ACE) for Acetylation cap
(NH2) for Amidation cap
;

   #
   _item.name            "_pdbx_investigation_entity_poly.seq_one_letter_code_with_ntsd"
   _item.category_id     pdbx_investigation_entity_poly
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_examples.case  (MSE)SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD
   #
save_
#
save__pdbx_investigation_entity_poly.ref_db_name
   _item_description.description  "The external resource where reference sequence information is stored."
   #
   _item.name            "_pdbx_investigation_entity_poly.ref_db_name"
   _item.category_id     pdbx_investigation_entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
   loop_
   _item_enumeration.name
   _item_enumeration.value
   _item_enumeration.detail
     "_pdbx_investigation_entity_poly.ref_db_name"  GB   Genbank  
     "_pdbx_investigation_entity_poly.ref_db_name"  UNP  UniProt  
   #
save_
#
save__pdbx_investigation_entity_poly.ref_db_acc
   _item_description.description  "The accession code for the related reference information at the relevant external sequence resource."
   #
   _item.name            "_pdbx_investigation_entity_poly.ref_db_acc"
   _item.category_id     pdbx_investigation_entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save__pdbx_investigation_entity_poly.ref_db_code
   _item_description.description  
;                           
                            More related reference information, for example an additional identifier for ref_db_name and ref_db_acc. 
                            However, this additional identifier may not be unchanged between database releases 
                            (aka it is not a stable_identifier and thus it is not enough to be the only identifier).
;

   #
   _item.name            "_pdbx_investigation_entity_poly.ref_db_code"
   _item.category_id     pdbx_investigation_entity_poly
   _item.mandatory_code  no
   #
   _item_type.code  code
   #
save_
#
save_pdbx_investigation_entity_nonpoly
   _category.description     
;              The PDBX_INVESTIGATION_ENTITY_NONPOLY category records information about the small molecules /  non-polymers present
               in the sample and includes information such as name, molecular weight, an InChI and InChIkey descriptor. 
               This can include sample buffer components, protein crystallization conditions, additatives, ligands that co-exist with protein 
               (e.g. heme for hemoglobin), cryoprotectant agents, etc, etc.
;

   _category.id              pdbx_investigation_entity_nonpoly
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_investigation_entity_nonpoly.nonpoly_entity_id"
   #
   loop_
   _category_group.id
     inclusive_group             
     investigation_sample_group  
   #
   _category_examples.detail  
;
    Theoretical example.
;

   _category_examples.case    
;
loop_
_pdbx_investigation_entity_nonpoly.nonpoly_entity_id 
_pdbx_investigation_entity_nonpoly.name                
_pdbx_investigation_entity_nonpoly.chem_comp_id
_pdbx_investigation_entity_nonpoly.formula 
_pdbx_investigation_entity_nonpoly.formula_weight 
_pdbx_investigation_entity_nonpoly.inchi_descriptor
_pdbx_investigation_entity_nonpoly.inchi_descriptor_software
_pdbx_investigation_entity_nonpoly.inchi_descriptor_software_version
_pdbx_investigation_entity_nonpoly.inchikey
_pdbx_investigation_entity_nonpoly.inchikey_software
_pdbx_investigation_entity_nonpoly.inchikey_software_version
_pdbx_investigation_entity_nonpoly.isomeric_smiles
_pdbx_investigation_entity_nonpoly.isomeric_smiles_software
_pdbx_investigation_entity_nonpoly.isomeric_smiles_software_version
_pdbx_investigation_entity_nonpoly.cas_identifier
1 'Tris Buffer'        TRS 'C4 H12 N O3'   122.143 'InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1'                   INCHI  1.03  LENZDBCJOHFCAS-UHFFFAOYSA-O  INCHI  1.03  '[NH3+]C(CO)(CO)CO'         CACTVS  3.341   77-86-1
2 'MOPS Buffer'        MPO 'C7 H15 N O4 S' 209.263 'InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)' INCHI  1.03  DVLFYONBTKHTER-UHFFFAOYSA-N  INCHI  1.03  'O[S](=O)(=O)CCCN1CCOCC1'   CACTVS  3.341   1132-61-2
3 'DTT'                DTT 'C4 H10 O2 S2'  154.251 'InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1'           INCHI  1.03  VHJLVAABSRFDPM-IMJSIDKUSA-N  INCHI  1.03  'O[C@@H](CS)[C@@H](O)CS'    CACTVS  3.341   3483-12-3
4 'CALCIUM ION'        CA   Ca              40.078 'InChI=1S/Ca/q+2'                                                        INCHI  1.03  BHPQYMZQTOCNFJ-UHFFFAOYSA-N  INCHI  1.03  '[Ca++]'                    CACTVS  3.341   ?
5 'MAGNESIUM ION'      MG   Mg              24.305 'InChI=1S/Mg/q+2'                                                        INCHI  1.03  JLVVSXFLKOJNIY-UHFFFAOYSA-N  INCHI  1.03  '[Mg++]'                    CACTVS  3.341   ?
6 'TRIETHYLENE GLYCOL' PGE 'C6 H14 O4'     150.173 'InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2'                     INCHI  1.03  ZIBGPFATKBEMQZ-UHFFFAOYSA-N  INCHI  1.03  CCOCCOCCO                   CACTVS  3.341   ?
7  water               HOH 'H2 O'           18.015 'InChI=1S/H2O/h1H2'                                                      INCHI  1.03  XLYOFNOQVPJJNP-UHFFFAOYSA-N  INCHI  1.03  O                           CACTVS  3.341   ?
#
;

   #
save_
#
save__pdbx_investigation_entity_nonpoly.nonpoly_entity_id
   _item_description.description  "The value of _pdbx_investigation_entity_nonpoly.entity_id must uniquely identify a record in the PDBX_INVESTIGATION_ENTITY_NONPOLY list."
   #
   _item.name            "_pdbx_investigation_entity_nonpoly.nonpoly_entity_id"
   _item.category_id     pdbx_investigation_entity_nonpoly
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
save_
#
save__pdbx_investigation_entity_nonpoly.name
   _item_description.description  "The full name of the small molecule component."
   #
   _item.name            "_pdbx_investigation_entity_nonpoly.name"
   _item.category_id     pdbx_investigation_entity_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   loop_
   _item_examples.case
     alanine   
     valine    
     adenine   
     cytosine  
   #
save_
#
save__pdbx_investigation_entity_nonpoly.chem_comp_id
   _item_description.description  
;          The Chemical Component Dictionary (CCD) code for the small molecule. In instances where
           codes are unknown or yet-to-be processed "?" can be used as a placeholder.
;

   #
   _item.name            "_pdbx_investigation_entity_nonpoly.chem_comp_id"
   _item.category_id     pdbx_investigation_entity_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_investigation_entity_nonpoly.formula
   _item_description.description  
;              The formula for the chemical component. Formulae are written
               according to the following rules:

               (1) Only recognized element symbols may be used.

               (2) Each element symbol is followed by a 'count' number. A count
                  of '1' may be omitted.

               (3) A space or parenthesis must separate each cluster of
                  (element symbol + count), but in general parentheses are
                  not used.

               (4) The order of elements depends on whether carbon is
                  present or not. If carbon is present, the order should be:
                  C, then H, then the other elements in alphabetical order
                  of their symbol. If carbon is not present, the elements
                  are listed purely in alphabetic order of their symbol. This
                  is the 'Hill' system used by Chemical Abstracts.
;

   #
   _item.name            "_pdbx_investigation_entity_nonpoly.formula"
   _item.category_id     pdbx_investigation_entity_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "C18 H19 N7 O8 S"
   #
save_
#
save__pdbx_investigation_entity_nonpoly.formula_weight
   _item_description.description  "Formula mass in daltons of the small molecule component."
   #
   _item.name            "_pdbx_investigation_entity_nonpoly.formula_weight"
   _item.category_id     pdbx_investigation_entity_nonpoly
   _item.mandatory_code  no
   #
   loop_
   _item_range.maximum
   _item_range.minimum
       .  1.0  
     1.0  1.0  
   #
   _item_type.code  float
   #
save_
#
save__pdbx_investigation_entity_nonpoly.inchi_descriptor
   _item_description.description  "This InChI descriptor value for the small molecule component."
   #
   _item.name            "_pdbx_investigation_entity_nonpoly.inchi_descriptor"
   _item.category_id     pdbx_investigation_entity_nonpoly
   _item.mandatory_code  yes
   #
   _item_type.code  inchi
   #
save_
#
save__pdbx_investigation_entity_nonpoly.inchi_descriptor_software
   _item_description.description  
;              This data item contains the name of the program or software library used 
               to compute the InChI descriptor for the small molecule component.
;

   #
   _item.name            "_pdbx_investigation_entity_nonpoly.inchi_descriptor_software"
   _item.category_id     pdbx_investigation_entity_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
   _item_examples.detail
     OPENEYE    "OpenEye software library"  
     CACTVS     "CACTVS software library"  
     RDKIT      "RDKIT software library"  
     DAYLIGHT   "Daylight software library"  
     INCHI      "IUPAC's InChI software library"  
     OPENBABEL  "OpenBabel software library"  
     OTHER      "Other program or library"  
   #
save_
#
save__pdbx_investigation_entity_nonpoly.inchi_descriptor_software_version
   _item_description.description  
;              This data item contains the version of the program or software library used 
               to compute the InChI descriptor for the small molecule component.
;

   #
   _item.name            "_pdbx_investigation_entity_nonpoly.inchi_descriptor_software_version"
   _item.category_id     pdbx_investigation_entity_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_investigation_entity_nonpoly.inchikey
   _item_description.description  "This InChIKey descriptor descriptor value for the small molecule component."
   #
   _item.name            "_pdbx_investigation_entity_nonpoly.inchikey"
   _item.category_id     pdbx_investigation_entity_nonpoly
   _item.mandatory_code  yes
   #
   _item_type.code  inchikey
   #
save_
#
save__pdbx_investigation_entity_nonpoly.inchikey_software
   _item_description.description  
;              This data item contains the name of the program or software library used 
               to compute the InChIKey descriptor for the small molecule component.
;

   #
   _item.name            "_pdbx_investigation_entity_nonpoly.inchikey_software"
   _item.category_id     pdbx_investigation_entity_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
   _item_examples.detail
     OPENEYE    "OpenEye software library"  
     CACTVS     "CACTVS software library"  
     RDKIT      "RDKIT software library"  
     DAYLIGHT   "Daylight software library"  
     INCHI      "IUPAC's InChI software library"  
     OPENBABEL  "OpenBabel software library"  
     OTHER      "Other program or library"  
   #
save_
#
save__pdbx_investigation_entity_nonpoly.inchikey_software_version
   _item_description.description  
;              This data item contains the version of the program or software library used 
               to compute the InChIKey descriptor for the small molecule component.
;

   #
   _item.name            "_pdbx_investigation_entity_nonpoly.inchikey_software_version"
   _item.category_id     pdbx_investigation_entity_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_investigation_entity_nonpoly.isomeric_smiles
   _item_description.description  
;
               This SMILES descriptor for the small molecule component including information about configuration around
               double bonds and chirality. An isomeric SMILES is also known as an CANONICALIZED SMILES.
;

   #
   _item.name            "_pdbx_investigation_entity_nonpoly.isomeric_smiles"
   _item.category_id     pdbx_investigation_entity_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_investigation_entity_nonpoly.isomeric_smiles_software
   _item_description.description  
;              This data item contains the name of the program or software library used 
               to compute the SMILES descriptor for the small molecule component.
;

   #
   _item.name            "_pdbx_investigation_entity_nonpoly.isomeric_smiles_software"
   _item.category_id     pdbx_investigation_entity_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
   _item_examples.detail
     OPENEYE    "OpenEye software library"  
     CACTVS     "CACTVS software library"  
     RDKIT      "RDKIT software library"  
     DAYLIGHT   "Daylight software library"  
     INCHI      "IUPAC's InChI software library"  
     OPENBABEL  "OpenBabel software library"  
     OTHER      "Other program or software library"  
   #
save_
#
save__pdbx_investigation_entity_nonpoly.isomeric_smiles_software_version
   _item_description.description  
;              This data item contains the version of the program or software library used 
               to compute the SMILES descriptor for the small molecule component.
;

   #
   _item.name            "_pdbx_investigation_entity_nonpoly.isomeric_smiles_software_version"
   _item.category_id     pdbx_investigation_entity_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_investigation_entity_nonpoly.cas_identifier
   _item_description.description  "This Chemical Abstracts Service (CAS) identifier for the small molecule component."
   #
   _item.name            "_pdbx_investigation_entity_nonpoly.cas_identifier"
   _item.category_id     pdbx_investigation_entity_nonpoly
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save_pdbx_ligscreen_investigation_audit_conform
   _category.description     
;              Data items in the PDBX_LIGSCREEN_INVESTIGATON_AUDIT_CONFORM category describe the
               dictionary version against which the data in the current data block are conformant.
;

   _category.id              pdbx_ligscreen_investigation_audit_conform
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_ligscreen_investigation_audit_conform.dict_name"  
     "_pdbx_ligscreen_investigation_audit_conform.dict_version"  
   #
   loop_
   _category_group.id
     inclusive_group  
     ligscreen_group  
   #
   _category_examples.detail  
;
    Example 1 - investigation file conforming to the current mmCIF investigation dictionary.
;

   _category_examples.case    
;
    _pdbx_ligscreen_investigation_audit_conform.dict_name         mmcif_investigation.dic
    _pdbx_ligscreen_investigation_audit_conform.dict_version      1.0.6.1
    _pdbx_ligscreen_investigation_audit_conform.dict_location     https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_investigation.dic
;

   #
save_
#
save__pdbx_ligscreen_investigation_audit_conform.dict_location
   _item_description.description  "A file name or uniform resource locator (URL) for the dictionary to which the data block conforms."
   #
   _item.name            "_pdbx_ligscreen_investigation_audit_conform.dict_location"
   _item.category_id     pdbx_ligscreen_investigation_audit_conform
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
save_
#
save__pdbx_ligscreen_investigation_audit_conform.dict_name
   _item_description.description  "The highest-level dictionary defining the categories and items used in this file."
   #
   _item.name            "_pdbx_ligscreen_investigation_audit_conform.dict_name"
   _item.category_id     pdbx_ligscreen_investigation_audit_conform
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
   _item_enumeration.name    "_pdbx_ligscreen_investigation_audit_conform.dict_name"
   _item_enumeration.value   mmcif_investigation.dic
   _item_enumeration.detail  "mmCIF investigation dictionary"
   #
save_
#
save__pdbx_ligscreen_investigation_audit_conform.dict_version
   _item_description.description  "The version number of the dictionary to which the data block conforms."
   #
   _item.name            "_pdbx_ligscreen_investigation_audit_conform.dict_version"
   _item.category_id     pdbx_ligscreen_investigation_audit_conform
   _item.mandatory_code  yes
   #
   _item_type.code  text
   #
save_
#
save_pdbx_ligscreen_investigation_revision
   _category.description     "Data items in the PDBX_LIGSCREEN_INVESTIGATION_REVISION category record the revision history."
   _category.id              pdbx_ligscreen_investigation_revision
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_ligscreen_investigation_revision.revision_ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     ligscreen_group  
   #
   _category_examples.detail  
;
     Example 1 - initial release
;

   _category_examples.case    
;
     _pdbx_ligscreen_investigation_revision.investigation_id              FH123
     _pdbx_ligscreen_investigation_revision.revision_ordinal              0
     _pdbx_ligscreen_investigation_revision.revision_date                 '2026-01-20'
     _pdbx_ligscreen_investigation_revision.revision_type                 'Initial release'
     _pdbx_ligscreen_investigation_revision.major_revision                0
     _pdbx_ligscreen_investigation_revision.minor_revision                0000
;

   #
save_
#
save__pdbx_ligscreen_investigation_revision.revision_ordinal
   _item_description.description  "A unique identifier for the PDBX_LIGSCREEN_INVESTIGATION_REVISION record."
   #
   _item.name            "_pdbx_ligscreen_investigation_revision.revision_ordinal"
   _item.category_id     pdbx_ligscreen_investigation_revision
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_ligscreen_investigation_revision.investigation_id
   _item_description.description  "This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category."
   #
   _item.name            "_pdbx_ligscreen_investigation_revision.investigation_id"
   _item.category_id     pdbx_ligscreen_investigation_revision
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  FH123
   #
save_
#
save__pdbx_ligscreen_investigation_revision.revision_date
   _item_description.description  "A date for the current version or revision. The date format is yyyy-mm-dd."
   #
   _item.name            "_pdbx_ligscreen_investigation_revision.revision_date"
   _item.category_id     pdbx_ligscreen_investigation_revision
   _item.mandatory_code  yes
   #
   _item_type.code  yyyy-mm-dd
   #
   _item_examples.case  2006-07-12
   #
save_
#
save__pdbx_ligscreen_investigation_revision.revision_type
   _item_description.description  "A type classification of the revision"
   #
   _item.name            "_pdbx_ligscreen_investigation_revision.revision_type"
   _item.category_id     pdbx_ligscreen_investigation_revision
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_enumeration.value
     "Initial release"  
     "Coordinate replacement"  
     Obsolete  
     Remediation  
     "Data added"  
     "Data removed"  
     "Data updated"  
   #
   _item_examples.case  "Initial release"
   #
save_
#
save__pdbx_ligscreen_investigation_revision.major_version
   _item_description.description  "Major version number for this datablock."
   #
   _item.name            "_pdbx_ligscreen_investigation_revision.major_version"
   _item.category_id     pdbx_ligscreen_investigation_revision
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_ligscreen_investigation_revision.minor_version
   _item_description.description  
;              Minor version identifier for this datablock:

               The minor version is incremented for each datablock revision.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_revision.minor_version"
   _item.category_id     pdbx_ligscreen_investigation_revision
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  0004
   #
save_
#
save__pdbx_ligscreen_investigation_revision.revision_description
   _item_description.description  "A text description of any special details of the current version."
   #
   _item.name            "_pdbx_ligscreen_investigation_revision.revision_description"
   _item.category_id     pdbx_ligscreen_investigation_revision
   _item.mandatory_code  no
   #
   _item_type.code  text
   #
   _item_examples.case  "Weekly release update of CCD information."
   #
save_
#
save_pdbx_ligscreen_investigation_revision_details
   _category.description     
;
               Data items in the PDBX_LIGSCREEN_INVESTIGATION_REVISION_DETAILS category
               report details associated with a PDBX_LIGSCREEN_INVESTIGATION_REVISION record.
;

   _category.id              pdbx_ligscreen_investigation_revision_details
   _category.mandatory_code  no
   #
   loop_
   _category_key.name
     "_pdbx_ligscreen_investigation_revision_details.ordinal"  
     "_pdbx_ligscreen_investigation_revision_details.revision_ordinal"  
   #
   loop_
   _category_group.id
     inclusive_group  
     ligscreen_group  
   #
   _category_examples.detail  
;
     Example - revision_ordinal 0 - initial release (no contents should be in this category) 
             - revision_ordinal 1 - new CCD id corresponding to fragment screen compound
             - revision_ordinal 2 - adding new links to other databases
;

   _category_examples.case    
;
     loop_
     _pdbx_audit_revision_category.ordinal
     _pdbx_audit_revision_category.revision_ordinal
     _pdbx_audit_revision_category.revision_category
     _pdbx_audit_revision_category.revision_item
      1   1   pdbx_ligscreen_investigation_lib_component   '_pdbx_ligscreen_investigation_lib_component.chem_comp_id'
      1   2   pdbx_investigation_archived_data             '_pdbx_investigation_archived_data.id'
      2   2   pdbx_investigation_archived_data             '_pdbx_investigation_archived_data.archive_db_name'
      3   2   pdbx_investigation_archived_data             '_pdbx_investigation_archived_data.archive_db_acc'
      4   2   pdbx_investigation_archived_data             '_pdbx_investigation_archived_data.investigation_id'
      5   2   pdbx_investigation_archived_data             '_pdbx_investigation_archived_data.archived_data_doi'
      6   2   pdbx_investigation_archived_data             '_pdbx_investigation_archived_dataarchived_data_url'
      7   2   pdbx_ligscreen_investigation_screening_exp   '_pdbx_ligscreen_investigation_screening_exp.screening_exp_id'
      8   2   pdbx_ligscreen_investigation_screening_exp   '_pdbx_ligscreen_investigation_screening_exp.series_id'
      9   2   pdbx_ligscreen_investigation_screening_exp   '_pdbx_ligscreen_investigation_screening_exp.campaign_id'
     10   2   pdbx_ligscreen_investigation_screening_exp   '_pdbx_ligscreen_investigation_screening_exp.investigation_id'
     11   2   pdbx_ligscreen_investigation_screening_exp   '_pdbx_ligscreen_investigation_screening_exp.sample_id'
     12   2   pdbx_ligscreen_investigation_screening_exp   '_pdbx_ligscreen_investigation_screening_exp.lib_component_mix_id'
     13   2   pdbx_ligscreen_investigation_screening_exp   '_pdbx_ligscreen_investigation_screening_exp.exp_acc'
     14   2   pdbx_ligscreen_investigation_screening_exp   '_pdbx_ligscreen_investigation_screening_exp.exp_method'
     15   2   pdbx_ligscreen_investigation_screening_exp   '_pdbx_ligscreen_investigation_screening_exp.exp_details'
     16   2   pdbx_ligscreen_investigation_screening_exp   '_pdbx_ligscreen_investigation_screening_exp.exp_external_url'
     17   2   pdbx_ligscreen_investigation_screening_exp   '_pdbx_ligscreen_investigation_screening_exp.data_deposited'
     18   2   pdbx_ligscreen_investigation_screening_exp   '_pdbx_ligscreen_investigation_screening_exp.instance_id'
     19   2   pdbx_ligscreen_investigation_screening_exp   '_pdbx_ligscreen_investigation_screening_exp.archived_data_id'
;

   #
save_
#
save__pdbx_ligscreen_investigation_revision_details.ordinal
   _item_description.description  "A unique identifier for the PDBX_LIGSCREEN_INVESTIGATION_REVISION_DETAILS record."
   #
   _item.name            "_pdbx_ligscreen_investigation_revision_details.ordinal"
   _item.category_id     pdbx_ligscreen_investigation_revision_details
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
save_
#
save__pdbx_ligscreen_investigation_revision_details.revision_ordinal
   _item_description.description  "A pointer to _pdbx_ligscreen_investigation_revision.revision_ordinal."
   #
   _item.name            "_pdbx_ligscreen_investigation_revision_details.revision_ordinal"
   _item.category_id     pdbx_ligscreen_investigation_revision_details
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   _item_examples.case  1
   #
   _item_linked.parent_name  "_pdbx_ligscreen_investigation_revision.revision_ordinal"
   _item_linked.child_name   "_pdbx_ligscreen_investigation_revision_details.revision_ordinal"
   #
save_
#
save__pdbx_ligscreen_investigation_revision_details.revision_category
   _item_description.description  "The category changed in the revision indicated PDBX_LIGSCREEN_INVESTIGATION_REVISION record."
   #
   _item.name            "_pdbx_ligscreen_investigation_revision_details.revision_category"
   _item.category_id     pdbx_ligscreen_investigation_revision_details
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   loop_
   _item_examples.case
     pdbx_ligscreen_investigation_lib_component  
     pdbx_investigation_archived_data            
     pdbx_ligscreen_investigation_screening_exp  
   #
save_
#
save__pdbx_ligscreen_investigation_revision_details.revision_item
   _item_description.description  "The item changed in the revision indicated PDBX_LIGSCREEN_INVESTIGATION_REVISION record."
   #
   _item.name            "_pdbx_ligscreen_investigation_revision_details.revision_item"
   _item.category_id     pdbx_ligscreen_investigation_revision_details
   _item.mandatory_code  yes
   #
   _item_type.code  code
   #
   _item_examples.case  "_pdbx_ligscreen_investigation_lib_component.chem_comp_id"
   #
save_
#
save_pdbx_ligscreen_investigation_software
   _category.description     
;              Data items in the PDBX_LIGSCREEN_INVESTIGATION_SOFTWARE category record details about
               the software used to generate the investigation file.
;

   _category.id              pdbx_ligscreen_investigation_software
   _category.mandatory_code  no
   #
   _category_key.name  "_pdbx_ligscreen_investigation_software.ordinal"
   #
   loop_
   _category_group.id
     inclusive_group  
     ligscreen_group  
   #
   _category_examples.detail  
;
    Below example is based on the software first utilized to generate Investigation files.
;

   _category_examples.case    
;
    loop_
    _pdbx_ligscreen_investigation_software.ordinal
    _pdbx_ligscreen_investigation_software.name
    _pdbx_ligscreen_investigation_software.version
    _pdbx_ligscreen_investigation_software.version_year
    _pdbx_ligscreen_investigation_software.contact_author
    _pdbx_ligscreen_investigation_software.contact_author_email
    _pdbx_ligscreen_investigation_software.location
    _pdbx_ligscreen_investigation_software.language
    _pdbx_ligscreen_investigation_software.mods
    _pdbx_ligscreen_investigation_software.description
    _pdbx_ligscreen_investigation_software.reference_DOI
    1   mmcif-gen  v1.1.0   2025   'Ahsan Tanweer'  ?   'https://github.com/PDBeurope/mmcif-gen'   Python   ?   'Generates mmCIF Investigation files.'   ? 
    2   gemmi      0.7.3    2025   'Marcin Wojdyr'  ?   'https://github.com/project-gemmi/gemmi'   Python   ?   'Reads and writes mmCIF files.'          ?
;

   #
save_
#
save__pdbx_ligscreen_investigation_software.ordinal
   _item_description.description  "An ordinal index for this category."
   #
   _item.name            "_pdbx_ligscreen_investigation_software.ordinal"
   _item.category_id     pdbx_ligscreen_investigation_software
   _item.mandatory_code  yes
   #
   _item_type.code  int
   #
   loop_
   _item_examples.case
     1  
     2  
   #
save_
#
save__pdbx_ligscreen_investigation_software.name
   _item_description.description  "The name of software used to generate the investigation file."
   #
   _item.name            "_pdbx_ligscreen_investigation_software.name"
   _item.category_id     pdbx_ligscreen_investigation_software
   _item.mandatory_code  yes
   #
   _item_type.code  line
   #
   _item_examples.case  mmcif-gen
   #
   _pdbx_item.name            "_pdbx_ligscreen_investigation_software.name"
   _pdbx_item.mandatory_code  yes
   #
   _pdbx_item_description.name         "_pdbx_ligscreen_investigation_software.name"
   _pdbx_item_description.description  "Select the appropriate software used in generating the investigation file."
   #
   loop_
   _pdbx_item_enumeration.name
   _pdbx_item_enumeration.value
   _pdbx_item_enumeration.detail
     "_pdbx_ligscreen_investigation_software.name"  gemmi      "data extraction"  
     "_pdbx_ligscreen_investigation_software.name"  mmcif-gen  "data extraction"  
   #
save_
#
save__pdbx_ligscreen_investigation_software.version
   _item_description.description  "The version of the software."
   #
   _item.name            "_pdbx_ligscreen_investigation_software.version"
   _item.category_id     pdbx_ligscreen_investigation_software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     v1.0     
     beta     
     3.1-2    
     unknown  
   #
   _pdbx_item_description.description  "The version of the refinement software."
   #
save_
#
save__pdbx_ligscreen_investigation_software.version_year
   _item_description.description  "The year the software version was released."
   #
   _item.name            "_pdbx_ligscreen_investigation_software.version_year"
   _item.category_id     pdbx_ligscreen_investigation_software
   _item.mandatory_code  no
   #
   _item_type.code  yyyy
   #
   loop_
   _item_examples.case
     2024  
     2025  
   #
save_
#
save__pdbx_ligscreen_investigation_software.contact_author
   _item_description.description  
;              The recognized contact author of the software. This could be
               the original author, someone who has modified the code or
               someone who maintains the code.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_software.contact_author"
   _item.category_id     pdbx_ligscreen_investigation_software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     "A. Tanweer"  
     "Ahsan Tanweer"  
   #
save_
#
save__pdbx_ligscreen_investigation_software.contact_author_email
   _item_description.description  
;              The e-mail address of the person specified in
               pdbx_investigation_software.contact_author.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_software.contact_author_email"
   _item.category_id     pdbx_ligscreen_investigation_software
   _item.mandatory_code  no
   #
   _item_type.code  email
   #
   _item_examples.case  bourne@sdsc.edu
   #
save_
#
save__pdbx_ligscreen_investigation_software.location
   _item_description.description  "The URL an Internet address at which details of the software can be found."
   #
   _item.name            "_pdbx_ligscreen_investigation_software.location"
   _item.category_id     pdbx_ligscreen_investigation_software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   loop_
   _item_examples.case
     http://rosebud.sdsc.edu/projects/pb/IUCr/software.html  
     ftp://ftp.sdsc.edu/pub/sdsc/biology/                    
     https://github.com/PDBeurope/mmcif-gen                  
   #
save_
#
save__pdbx_ligscreen_investigation_software.language
   _item_description.description  "The major computing language in which the software is coded."
   #
   _item.name            "_pdbx_ligscreen_investigation_software.language"
   _item.category_id     pdbx_ligscreen_investigation_software
   _item.mandatory_code  no
   #
   _item_type.code  uline
   #
   loop_
   _item_enumeration.value
     Ada  
     assembler  
     Awk  
     Basic  
     C++  
     C/C++  
     C  
     csh  
     Fortran  
     Fortran_77  
     "Fortran 77"  
     "Fortran 90"  
     Java  
     "Java & Fortran"  
     ksh  
     Pascal  
     Perl  
     Python  
     Python/C++  
     sh  
     Tcl  
     Other  
   #
save_
#
save__pdbx_ligscreen_investigation_software.mods
   _item_description.description  "Any noteworthy modifications to the base software, if applicable."
   #
   _item.name            "_pdbx_ligscreen_investigation_software.mods"
   _item.category_id     pdbx_ligscreen_investigation_software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "Added support for generating Time-resolved X-ray Crystallography Investigation files."
   #
save_
#
save__pdbx_ligscreen_investigation_software.description
   _item_description.description  "Description of the software."
   #
   _item.name            "_pdbx_ligscreen_investigation_software.description"
   _item.category_id     pdbx_ligscreen_investigation_software
   _item.mandatory_code  no
   #
   _item_type.code  line
   #
   _item_examples.case  "Generates mmCIF Investigation files for Ligand Screening."
   #
save_
#
save__pdbx_ligscreen_investigation_software.reference_DOI
   _item_description.description  
;              Document Object Identifier used by doi.org to uniquely
               identify software being used.
;

   #
   _item.name            "_pdbx_ligscreen_investigation_software.reference_DOI"
   _item.category_id     pdbx_ligscreen_investigation_software
   _item.mandatory_code  no
   #
   _item_type.code  citation_doi
   #
   _item_examples.case  10.2345/S1384107697000225
   #
save_
#
