PDBx/mmCIF
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Data Item _chem_comp_descriptor.type

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General

Item name
_chem_comp_descriptor.type
Category name
chem_comp_descriptor
Attribute name
type
Required in PDB entries
yes
Used in current PDB entries
No

Item Description

This data item contains the descriptor type.

Data Type

Data type code
line
Data type detail
char item types / multi-word items ...
Primitive data type code
char
Regular expression
[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
Values limited by enumeration list
no

Controlled Vocabulary

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Allowed Value Details
INCHI InChi descriptor
INCHI_CHARGE InChi descriptor- charge layer
INCHI_FIXEDH InChi descriptor- fixed hydrogren layer
INCHI_ISOTOPE InChi descriptor- isotopic layer
INCHI_MAIN InChi descriptor- main layer
INCHI_MAIN_CONNECT InChi descriptor- main layer - atom connection sub-layer
INCHI_MAIN_FORMULA InChi descriptor- main layer - chemical formula sub-layer
INCHI_MAIN_HATOM InChi descriptor- main layer - hydrogen atom sub-layer
INCHI_RECONNECT InChi descriptor- reconnected layer
INCHI_STEREO InChi descriptor- stereochemical layer
SMILES SMILES descriptor
SMILES_CANONICAL Canonical SMILES descriptor
SMILES_ISOMERIC Isomeric SMILES descriptor

Controlled Vocabulary at Deposition

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Allowed Value Details
INCHI InChi descriptor
INCHI_CHARGE InChi descriptor- charge layer
INCHI_FIXEDH InChi descriptor- fixed hydrogren layer
INCHI_ISOTOPE InChi descriptor- isotopic layer
INCHI_MAIN InChi descriptor- main layer
INCHI_MAIN_CONNECT InChi descriptor- main layer - atom connection sub-layer
INCHI_MAIN_FORMULA InChi descriptor- main layer - chemical formula sub-layer
INCHI_MAIN_HATOM InChi descriptor- main layer - hydrogen atom sub-layer
INCHI_RECONNECT InChi descriptor- reconnected layer
INCHI_STEREO InChi descriptor- stereochemical layer
SMILES SMILES descriptor
SMILES_CANONICAL Canonical SMILES descriptor
SMILES_ISOMERIC Isomeric SMILES descriptor