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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef RD_SUBSTRUCT_UTILS_H
12 #define RD_SUBSTRUCT_UTILS_H
25 const SubstructMatchParameters& ps);
29 const SubstructMatchParameters& ps);
RDKIT_SUBSTRUCTMATCH_EXPORT double toPrime(const MatchVectType &v)
RDKIT_SUBSTRUCTMATCH_EXPORT void removeDuplicates(std::vector< MatchVectType > &v, unsigned int nAtoms)
RDKIT_SUBSTRUCTMATCH_EXPORT bool chiralAtomCompat(const Atom *a1, const Atom *a2)
#define RDKIT_SUBSTRUCTMATCH_EXPORT
RDKIT_SUBSTRUCTMATCH_EXPORT bool bondCompat(const Bond *b1, const Bond *b2, const SubstructMatchParameters &ps)
RDKIT_SUBSTRUCTMATCH_EXPORT bool atomCompat(const Atom *a1, const Atom *a2, const SubstructMatchParameters &ps)
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx)