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

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Namespaces

namespace  RDKit
 

Includes a bunch of functionality for handling Atom and Bond queries.


Functions

double RDKit::toPrime (const MatchVectType &v)
void RDKit::removeDuplicates (std::vector< MatchVectType > &v, unsigned int nAtoms)
bool RDKit::atomCompat (const ATOM_SPTR a1, const ATOM_SPTR a2)
bool RDKit::chiralAtomCompat (const ATOM_SPTR a1, const ATOM_SPTR a2)
bool RDKit::bondCompat (const BOND_SPTR b1, const BOND_SPTR b2)
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