AtomPairGenerator.h File Reference

#include <RDGeneral/export.h>
#include <GraphMol/Fingerprints/FingerprintGenerator.h>
#include <GraphMol/Fingerprints/FingerprintUtil.h>

Go to the source code of this file.

Classes
class	RDKit::AtomPair::AtomPairAtomInvGenerator
class	RDKit::AtomPair::AtomPairArguments
	class that holds atom-pair fingerprint specific arguments More...
class	RDKit::AtomPair::AtomPairAtomEnv< OutputType >
	class that holds atom-environment data needed for atom-pair fingerprint generation More...
class	RDKit::AtomPair::AtomPairEnvGenerator< OutputType >
	class that generates atom-environments for atom-pair fingerprint More...

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::AtomPair

Functions
template<typename OutputType>
RDKIT_FINGERPRINTS_EXPORT FingerprintGenerator< OutputType > *	RDKit::AtomPair::getAtomPairGenerator (const unsigned int minDistance=1, const unsigned int maxDistance=maxPathLen - 1, const bool includeChirality=false, const bool use2D=true, AtomInvariantsGenerator *atomInvariantsGenerator=nullptr, const bool useCountSimulation=true, const std::uint32_t fpSize=2048, const std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, const bool ownsAtomInvGen=false)
	helper function that generates a /c FingerprintGenerator that generates atom-pair fingerprints
template<typename OutputType>
FingerprintGenerator< OutputType > *	RDKit::AtomPair::getAtomPairGenerator (const AtomPairArguments &args, AtomInvariantsGenerator *atomInvariantsGenerator=nullptr, const bool ownsAtomInvGen=false)
	overload