RDKit
Open-source cheminformatics and machine learning.
GenericGroups.h File Reference
#include <RDGeneral/export.h>
#include <vector>
#include <functional>
#include <map>
#include <boost/dynamic_bitset.hpp>

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Namespaces

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

Functions

RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::AlkylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
 Matches alkyl side chains. More...
 
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::AlkenylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
 Matches alkenyl side chains. More...
 
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::AlkynylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
 Matches alkynyl side chains. More...
 
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::CarbocyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
 Matches carbocyclic side chains. More...
 
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::CarbocycloalkylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
 Matches cycloalkyl side chains. More...
 
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::CarbocycloalkenylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
 Matches cycloalkenyl side chains. More...
 
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::HeterocyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
 Matches heterocyclic side chains. More...
 
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::CarboarylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
 Matches aryl side chains. More...
 
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::HeteroarylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
 Matches heteroaryl side chains. More...
 
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::CyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
 Matches cyclic side chains. More...
 
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::AcyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
 Matches acyclic side chains. More...
 
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::CarboacyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
 Matches all-carbon acyclic side chains. More...
 
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. More...
 
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::AlkoxyacyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
 Matches acyclic alkoxy side chains. More...
 
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::NoCarbonRingAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore)
 Matches rings without carbon. More...
 
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::genericAtomMatcher (const ROMol &mol, const ROMol &query, const std::vector< 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 More...
 
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