CDPL::Chem::ReactionProperty Namespace Reference

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

Variables
CDPL_CHEM_API const Base::LookupKey	NAME
	Specifies the name of the reaction. More...
CDPL_CHEM_API const Base::LookupKey	COMMENT
	Specifies a comment associated with the reaction. More...
CDPL_CHEM_API const Base::LookupKey	TIMESTAMP
	Specifies the timestamp of the reaction (typically the deposition or creation time). More...
CDPL_CHEM_API const Base::LookupKey	MATCH_EXPRESSION
	Specifies the match expression used for matching the reaction against query reactions. More...
CDPL_CHEM_API const Base::LookupKey	MATCH_CONSTRAINTS
	Specifies the matching constraints of the reaction. More...
CDPL_CHEM_API const Base::LookupKey	COMPONENT_GROUPS
	Specifies the per-component groupings of the reaction's reactants and products. More...
CDPL_CHEM_API const Base::LookupKey	ATOM_MAPPING
	Specifies the atom-to-atom mapping between the reactant and product molecules. More...
CDPL_CHEM_API const 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...
CDPL_CHEM_API const Base::LookupKey	MDL_USER_INITIALS
	Specifies the user initials field read from the MDL rxn file. More...
CDPL_CHEM_API const Base::LookupKey	MDL_PROGRAM_NAME
	Specifies the program name field read from the MDL rxn file. More...
CDPL_CHEM_API const Base::LookupKey	MDL_REGISTRY_NUMBER
	Specifies the MDL registry number of the reaction. More...
CDPL_CHEM_API const 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...
CDPL_CHEM_API const Base::LookupKey	MDL_INTERNAL_REGISTRY_NUMBER
	Specifies the MDL internal registry number string of the reaction. More...
CDPL_CHEM_API const Base::LookupKey	MDL_EXTERNAL_REGISTRY_NUMBER
	Specifies the MDL external registry number string of the reaction. More...
CDPL_CHEM_API const 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.

Variable Documentation

NAME

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ReactionProperty::NAME

extern

Specifies the name of the reaction.

Value Type: std::string

COMMENT

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ReactionProperty::COMMENT

extern

Specifies a comment associated with the reaction.

Value Type: std::string

TIMESTAMP

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ReactionProperty::TIMESTAMP

extern

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

Value Type: std::time_t

MATCH_EXPRESSION

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ReactionProperty::MATCH_EXPRESSION

extern

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

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

MATCH_CONSTRAINTS

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ReactionProperty::MATCH_CONSTRAINTS

extern

Specifies the matching constraints of the reaction.

Value Type: Chem::MatchConstraintList::SharedPointer

COMPONENT_GROUPS

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ReactionProperty::COMPONENT_GROUPS

extern

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

Value Type: Chem::FragmentList::SharedPointer

ATOM_MAPPING

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ReactionProperty::ATOM_MAPPING

extern

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

Value Type: Chem::AtomMapping::SharedPointer

REACTION_DATA

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ReactionProperty::REACTION_DATA

extern

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_API const Base::LookupKey CDPL::Chem::ReactionProperty::MDL_USER_INITIALS

extern

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

Value Type: std::string

MDL_PROGRAM_NAME

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ReactionProperty::MDL_PROGRAM_NAME

extern

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

Value Type: std::string

MDL_REGISTRY_NUMBER

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ReactionProperty::MDL_REGISTRY_NUMBER

extern

Specifies the MDL registry number of the reaction.

Value Type: std::size_t

MDL_MOLECULE_RECORD

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ReactionProperty::MDL_MOLECULE_RECORD

extern

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_API const Base::LookupKey CDPL::Chem::ReactionProperty::MDL_INTERNAL_REGISTRY_NUMBER

extern

Specifies the MDL internal registry number string of the reaction.

Value Type: std::string

MDL_EXTERNAL_REGISTRY_NUMBER

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ReactionProperty::MDL_EXTERNAL_REGISTRY_NUMBER

extern

Specifies the MDL external registry number string of the reaction.

Value Type: std::string

MDL_RXN_FILE_VERSION

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ReactionProperty::MDL_RXN_FILE_VERSION

extern

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

Value Type: unsigned int