11 #ifndef RD_SUBSTRUCT_UTILS_H
12 #define RD_SUBSTRUCT_UTILS_H
35 const std::vector<MatchVectType>& matches);
41 const std::vector<MatchVectType>& matches);
The class for representing atoms.
class for representing a bond
#define RDKIT_SUBSTRUCTMATCH_EXPORT
RDKIT_SUBSTRUCTMATCH_EXPORT bool chiralAtomCompat(const Atom *a1, const Atom *a2)
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx)
RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectType > sortMatchesByDegreeOfCoreSubstitution(const ROMol &mol, const ROMol &core, const std::vector< MatchVectType > &matches)
RDKIT_SUBSTRUCTMATCH_EXPORT void removeDuplicates(std::vector< MatchVectType > &v, unsigned int nAtoms)
RDKIT_SUBSTRUCTMATCH_EXPORT const MatchVectType & getMostSubstitutedCoreMatch(const ROMol &mol, const ROMol &core, const std::vector< MatchVectType > &matches)
RDKIT_SUBSTRUCTMATCH_EXPORT double toPrime(const MatchVectType &v)
RDKIT_SUBSTRUCTMATCH_EXPORT bool atomCompat(const Atom *a1, const Atom *a2, const SubstructMatchParameters &ps)
RDKIT_SUBSTRUCTMATCH_EXPORT bool isAtomTerminalRGroupOrQueryHydrogen(const Atom *atom)
RDKIT_SUBSTRUCTMATCH_EXPORT bool bondCompat(const Bond *b1, const Bond *b2, const SubstructMatchParameters &ps)