RDKit::GenericGroups Namespace Reference

Namespaces
namespace	Matchers

Functions
RDKIT_GENERICGROUPS_EXPORT ROMol *	adjustQueryPropertiesWithGenericGroups (const ROMol &mol, const MolOps::AdjustQueryParameters *inParams=nullptr)
RDKIT_GENERICGROUPS_EXPORT bool	genericAtomMatcher (const ROMol &mol, const ROMol &query, const std::vector< unsigned int > &match)
RDKIT_GENERICGROUPS_EXPORT void	setGenericQueriesFromProperties (ROMol &mol, bool useAtomLabels=true, bool useSGroups=true)
	sets the apropriate generic query tags based on atom labels and/or SGroups
RDKIT_GENERICGROUPS_EXPORT void	convertGenericQueriesToSubstanceGroups (ROMol &mol)

Variables
static const std::map< std::string, std::function< bool(const ROMol &, const Atom &, boost::dynamic_bitset<>)> >	genericMatchers

Function Documentation

adjustQueryPropertiesWithGenericGroups()

RDKIT_GENERICGROUPS_EXPORT ROMol * RDKit::GenericGroups::adjustQueryPropertiesWithGenericGroups	(	const ROMol &	mol,
		const MolOps::AdjustQueryParameters *	inParams = nullptr
	)

convertGenericQueriesToSubstanceGroups()

RDKIT_GENERICGROUPS_EXPORT void RDKit::GenericGroups::convertGenericQueriesToSubstanceGroups

(

ROMol &

mol

)

genericAtomMatcher()

RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::genericAtomMatcher	(	const ROMol &	mol,
		const ROMol &	query,
		const std::vector< unsigned int > &	match
	)

returns false if any of the molecule's generic atoms are not satisfied in the current match

setGenericQueriesFromProperties()

RDKIT_GENERICGROUPS_EXPORT void RDKit::GenericGroups::setGenericQueriesFromProperties	(	ROMol &	mol,
		bool	useAtomLabels = true,
		bool	useSGroups = true
	)

sets the apropriate generic query tags based on atom labels and/or SGroups

Variable Documentation

genericMatchers

const std::map< std::string, std::function<bool(const ROMol &, const Atom &, boost::dynamic_bitset<>)> > RDKit::GenericGroups::genericMatchers

static

Definition at line 527 of file GenericGroups.h.