CDPL.Chem.ReactionProperty Class Reference

Provides keys for built-in Chem.Reaction properties. More...

Inheritance diagram for CDPL.Chem.ReactionProperty:

Static Public Attributes
	NAME = CDPL.Base.LookupKey('NAME')
	Specifies the name of the reaction. More...
	COMMENT = CDPL.Base.LookupKey('COMMENT')
	Specifies a comment associated with the reaction. More...
	TIMESTAMP = CDPL.Base.LookupKey('TIMESTAMP')
	Specifies the timestamp of the reaction (typically the deposition or creation time). More...
	MATCH_EXPRESSION = CDPL.Base.LookupKey('MATCH_EXPRESSION')
	Specifies the match expression used for matching the reaction against query reactions. More...
	MATCH_CONSTRAINTS = CDPL.Base.LookupKey('MATCH_CONSTRAINTS')
	Specifies the matching constraints of the reaction. More...
	COMPONENT_GROUPS = CDPL.Base.LookupKey('COMPONENT_GROUPS')
	Specifies the per-component groupings of the reaction's reactants and products. More...
	ATOM_MAPPING = CDPL.Base.LookupKey('ATOM_MAPPING')
	Specifies the atom-to-atom mapping between the reactant and product molecules. More...
	REACTION_DATA = CDPL.Base.LookupKey('REACTION_DATA')
	Specifies the (key, value) data block associated with the reaction (typically read from the data section of an MDL RD-File). More...
	MDL_USER_INITIALS = CDPL.Base.LookupKey('MDL_USER_INITIALS')
	Specifies the user initials field read from the MDL rxn file. More...
	MDL_PROGRAM_NAME = CDPL.Base.LookupKey('MDL_PROGRAM_NAME')
	Specifies the program name field read from the MDL rxn file. More...
	MDL_REGISTRY_NUMBER = CDPL.Base.LookupKey('MDL_REGISTRY_NUMBER')
	Specifies the MDL registry number of the reaction. More...
	MDL_MOLECULE_RECORD = CDPL.Base.LookupKey('MDL_MOLECULE_RECORD')
	Specifies the embedded MDL molecule record associated with the reaction (the molecule following the reaction in an MDL RD-File). More...
	MDL_INTERNAL_REGISTRY_NUMBER = CDPL.Base.LookupKey('MDL_INTERNAL_REGISTRY_NUMBER')
	Specifies the MDL internal registry number string of the reaction. More...
	MDL_EXTERNAL_REGISTRY_NUMBER = CDPL.Base.LookupKey('MDL_EXTERNAL_REGISTRY_NUMBER')
	Specifies the MDL external registry number string of the reaction. More...
	MDL_RXN_FILE_VERSION = CDPL.Base.LookupKey('MDL_RXN_FILE_VERSION')
	Specifies the version of the MDL rxn file the reaction was read from. More...

Detailed Description

Provides keys for built-in Chem.Reaction properties.

Member Data Documentation

NAME

CDPL.Chem.ReactionProperty.NAME = CDPL.Base.LookupKey('NAME')

static

Specifies the name of the reaction.

Value Type: std::string

COMMENT

CDPL.Chem.ReactionProperty.COMMENT = CDPL.Base.LookupKey('COMMENT')

static

Specifies a comment associated with the reaction.

Value Type: std::string

TIMESTAMP

CDPL.Chem.ReactionProperty.TIMESTAMP = CDPL.Base.LookupKey('TIMESTAMP')

static

Specifies the timestamp of the reaction (typically the deposition or creation time).

Value Type: std::time_t

MATCH_EXPRESSION

CDPL.Chem.ReactionProperty.MATCH_EXPRESSION = CDPL.Base.LookupKey('MATCH_EXPRESSION')

static

Specifies the match expression used for matching the reaction against query reactions.

Value Type: Chem.MatchExpression<Chem.Reaction>.SharedPointer

MATCH_CONSTRAINTS

CDPL.Chem.ReactionProperty.MATCH_CONSTRAINTS = CDPL.Base.LookupKey('MATCH_CONSTRAINTS')

static

Specifies the matching constraints of the reaction.

Value Type: Chem.MatchConstraintList.SharedPointer

COMPONENT_GROUPS

CDPL.Chem.ReactionProperty.COMPONENT_GROUPS = CDPL.Base.LookupKey('COMPONENT_GROUPS')

static

Specifies the per-component groupings of the reaction's reactants and products.

Value Type: Chem.FragmentList.SharedPointer

ATOM_MAPPING

CDPL.Chem.ReactionProperty.ATOM_MAPPING = CDPL.Base.LookupKey('ATOM_MAPPING')

static

Specifies the atom-to-atom mapping between the reactant and product molecules.

Value Type: Chem.AtomMapping.SharedPointer

REACTION_DATA

CDPL.Chem.ReactionProperty.REACTION_DATA = CDPL.Base.LookupKey('REACTION_DATA')

static

Specifies the (key, value) data block associated with the reaction (typically read from the data section of an MDL RD-File).

Value Type: Chem.StringDataBlock.SharedPointer

MDL_USER_INITIALS

CDPL.Chem.ReactionProperty.MDL_USER_INITIALS = CDPL.Base.LookupKey('MDL_USER_INITIALS')

static

Specifies the user initials field read from the MDL rxn file.

Value Type: std::string

MDL_PROGRAM_NAME

CDPL.Chem.ReactionProperty.MDL_PROGRAM_NAME = CDPL.Base.LookupKey('MDL_PROGRAM_NAME')

static

Specifies the program name field read from the MDL rxn file.

Value Type: std::string

MDL_REGISTRY_NUMBER

CDPL.Chem.ReactionProperty.MDL_REGISTRY_NUMBER = CDPL.Base.LookupKey('MDL_REGISTRY_NUMBER')

static

Specifies the MDL registry number of the reaction.

Value Type: std::size_t

MDL_MOLECULE_RECORD

CDPL.Chem.ReactionProperty.MDL_MOLECULE_RECORD = CDPL.Base.LookupKey('MDL_MOLECULE_RECORD')

static

Specifies the embedded MDL molecule record associated with the reaction (the molecule following the reaction in an MDL RD-File).

Value Type: Chem.Molecule.SharedPointer

MDL_INTERNAL_REGISTRY_NUMBER

CDPL.Chem.ReactionProperty.MDL_INTERNAL_REGISTRY_NUMBER = CDPL.Base.LookupKey('MDL_INTERNAL_REGISTRY_NUMBER')

static

Specifies the MDL internal registry number string of the reaction.

Value Type: std::string

MDL_EXTERNAL_REGISTRY_NUMBER

CDPL.Chem.ReactionProperty.MDL_EXTERNAL_REGISTRY_NUMBER = CDPL.Base.LookupKey('MDL_EXTERNAL_REGISTRY_NUMBER')

static

Specifies the MDL external registry number string of the reaction.

Value Type: std::string

MDL_RXN_FILE_VERSION

CDPL.Chem.ReactionProperty.MDL_RXN_FILE_VERSION = CDPL.Base.LookupKey('MDL_RXN_FILE_VERSION')

static

Specifies the version of the MDL rxn file the reaction was read from.

Value Type: unsigned int