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RDKit
Open-source cheminformatics and machine learning.
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Go to the source code of this file.
Namespaces | |
namespace | RDKit |
Std stuff. | |
Functions | |
RDKIT_SUBSTRUCTMATCH_EXPORT double | RDKit::toPrime (const MatchVectType &v) |
RDKIT_SUBSTRUCTMATCH_EXPORT void | RDKit::removeDuplicates (std::vector< MatchVectType > &v, unsigned int nAtoms) |
RDKIT_SUBSTRUCTMATCH_EXPORT bool | RDKit::atomCompat (const Atom *a1, const Atom *a2, const SubstructMatchParameters &ps) |
RDKIT_SUBSTRUCTMATCH_EXPORT bool | RDKit::chiralAtomCompat (const Atom *a1, const Atom *a2) |
RDKIT_SUBSTRUCTMATCH_EXPORT bool | RDKit::bondCompat (const Bond *b1, const Bond *b2, const SubstructMatchParameters &ps) |
RDKIT_SUBSTRUCTMATCH_EXPORT const MatchVectType & | RDKit::getMostSubstitutedCoreMatch (const ROMol &mol, const ROMol &core, const std::vector< MatchVectType > &matches) |
RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectType > | RDKit::sortMatchesByDegreeOfCoreSubstitution (const ROMol &mol, const ROMol &core, const std::vector< MatchVectType > &matches) |
RDKIT_SUBSTRUCTMATCH_EXPORT bool | RDKit::isAtomTerminalRGroupOrQueryHydrogen (const Atom *atom) |