RDKit
Open-source cheminformatics and machine learning.
SubstructUtils.h File Reference
#include <RDGeneral/export.h>
#include "SubstructMatch.h"
#include <boost/smart_ptr.hpp>

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Namespaces

 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, bool useQueryQueryMatches=false)
 
RDKIT_SUBSTRUCTMATCH_EXPORT bool RDKit::chiralAtomCompat (const Atom *a1, const Atom *a2)
 
RDKIT_SUBSTRUCTMATCH_EXPORT bool RDKit::bondCompat (const Bond *b1, const Bond *b2, bool useQueryQueryMatches=false)