GenericGroups.h File Reference

#include <RDGeneral/export.h>
#include <GraphMol/RWMol.h>
#include <GraphMol/MolOps.h>
#include <vector>
#include <functional>
#include <map>
#include <span>
#include <boost/dynamic_bitset.hpp>

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::GenericGroups
namespace	RDKit::GenericGroups::Matchers

Functions
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::GroupAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches any group as a side chain.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::GroupHAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches any group as a side chain including just an H atom.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::GroupStarAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches any group as a side chain.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::GroupStarHAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches any group as a side chain that has a ring closure or just an H atom.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::AlkylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches alkyl side chains.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::AlkylHAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches alkyl side chains or an H atom.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::AlkenylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches alkenyl side chains.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::AlkenylHAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches alkenyl side chains or an H.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::AlkynylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches alkynyl side chains.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::AlkynylHAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches alkynyl side chains or an H.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::CarbocyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches carbocyclic side chains.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::CarbocyclicHAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches carbocyclic side chains or an H atom.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::CarbocycloalkylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches cycloalkyl side chains.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::CarbocycloalkylHAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches cycloalkyl side chains or an H atom.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::CarbocycloalkenylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches cycloalkenyl side chains.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::CarbocycloalkenylHAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches cycloalkenyl side chains or an H atom.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::HeterocyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches heterocyclic side chains.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::HeterocyclicHAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches heterocyclic side chains or an H atom.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::CarboarylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches aryl side chains.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::CarboarylHAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches aryl side chains or an H atom.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::HeteroarylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches heteroaryl side chains.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::HeteroarylHAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches heteroaryl side chains or an H atom.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::CyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches cyclic side chains.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::CyclicHAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches cyclic side chains or an H atom.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::AcyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches acyclic side chains.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::AcyclicHAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches acyclic side chains or an H atom.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::CarboacyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches all-carbon acyclic side chains.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::CarboacyclicHAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches all-carbon acyclic side chainsor or an H atom.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::HeteroacyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches acyclic side chains with at least one heteroatom.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::HeteroacyclicHAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches acyclic side chains with at least one heteroatom or an H atom.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::AlkoxyacyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches acyclic alkoxy side chains.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::AlkoxyacyclicHAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::NoCarbonRingAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches rings without carbon.
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::Matchers::NoCarbonRingHAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
	Matches rings without carbon or just an H.
RDKIT_GENERICGROUPS_EXPORT ROMol *	RDKit::GenericGroups::adjustQueryPropertiesWithGenericGroups (const ROMol &mol, const MolOps::AdjustQueryParameters *inParams=nullptr)
RDKIT_GENERICGROUPS_EXPORT bool	RDKit::GenericGroups::genericAtomMatcher (const ROMol &mol, const ROMol &query, const std::span< const unsigned int > &match)
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
RDKIT_GENERICGROUPS_EXPORT void	RDKit::GenericGroups::convertGenericQueriesToSubstanceGroups (ROMol &mol)

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