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RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#include <variant>
#include <memory>
#include <string>
#include <vector>
#include <RDGeneral/BoostStartInclude.h>
#include <boost/core/noncopyable.hpp>
#include <RDGeneral/BoostEndInclude.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/MolOps.h>
#include <GraphMol/MolBundle.h>
#include <GraphMol/TautomerQuery/TautomerQuery.h>
#include <GraphMol/Substruct/SubstructMatch.h>
Go to the source code of this file.
Classes | |
struct | RDKit::GeneralizedSubstruct::ExtendedQueryMol |
Namespaces | |
namespace | RDKit |
Std stuff. | |
namespace | RDKit::GeneralizedSubstruct |
Functions | |
RDKIT_GENERALIZEDSUBSTRUCT_EXPORT ExtendedQueryMol | RDKit::GeneralizedSubstruct::createExtendedQueryMol (const RWMol &mol, bool doEnumeration=true, bool doTautomers=true, bool adjustQueryProperties=false, MolOps::AdjustQueryParameters params={}) |
Creates an ExtendedQueryMol from the input molecule. | |
RDKIT_GENERALIZEDSUBSTRUCT_EXPORT std::vector< MatchVectType > | RDKit::GeneralizedSubstruct::SubstructMatch (const ROMol &mol, const ExtendedQueryMol &query, const SubstructMatchParameters ¶ms=SubstructMatchParameters()) |
does a substructure search with an ExtendedQueryMol | |
bool | RDKit::GeneralizedSubstruct::hasSubstructMatch (const ROMol &mol, const ExtendedQueryMol &query, const SubstructMatchParameters ¶ms=SubstructMatchParameters()) |
checks if a molecule has a match to an ExtendedQueryMol | |