TopologicalTorsionGenerator.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::TopologicalTorsion::TopologicalTorsionArguments
class	RDKit::TopologicalTorsion::TopologicalTorsionAtomEnv< OutputType >
class	RDKit::TopologicalTorsion::TopologicalTorsionEnvGenerator< OutputType >

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::TopologicalTorsion

Functions
template<typename OutputType >
RDKIT_FINGERPRINTS_EXPORT FingerprintGenerator< OutputType > *	RDKit::TopologicalTorsion::getTopologicalTorsionGenerator (bool includeChirality=false, uint32_t torsionAtomCount=4, AtomInvariantsGenerator *atomInvariantsGenerator=nullptr, bool countSimulation=true, std::uint32_t fpSize=2048, std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, bool ownsAtomInvGen=false)
	Get the Topological Torsion Generator object.
template<typename OutputType >
FingerprintGenerator< OutputType > *	RDKit::TopologicalTorsion::getTopologicalTorsionGenerator (const TopologicalTorsionArguments &args, AtomInvariantsGenerator *atomInvariantsGenerator=nullptr, const bool ownsAtomInvGen=false)
	overload