RDKit::TopologicalTorsion Namespace Reference

Classes
class	TopologicalTorsionArguments
class	TopologicalTorsionAtomEnv
class	TopologicalTorsionEnvGenerator

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

Function Documentation

getTopologicalTorsionGenerator() [1/2]

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 Parameters

OutputType

determines the size of the bitIds and the result, can only be 64 bit unsigned integer for this type

Parameters

includeChirality	includeChirality argument for both the default atom invariants generator and the fingerprint arguments
torsionAtomCount	the number of atoms to include in the "torsions"
atomInvariantsGenerator	custom atom invariants generator to use
useCountSimulation	if set, use count simulation while generating the fingerprint
countBounds	boundaries for count simulation, corresponding bit will be set if the count is higher than the number provided for that spot
fpSize	size of the generated fingerprint, does not affect the sparse versions
ownsAtomInvGen	if set atom invariants generator is destroyed with the fingerprint generator

/return FingerprintGenerator<OutputType>* that generates topological-torsion fingerprints

This generator supports the following AdditionalOutput types:

• atomToBits : which bits each atom is involved in
• atomCounts : how many bits each atom sets
• bitPaths : map from bitId to vectors of atom indices

getTopologicalTorsionGenerator() [2/2]

template<typename OutputType >

RDKIT_FINGERPRINTS_EXPORT FingerprintGenerator< OutputType > * RDKit::TopologicalTorsion::getTopologicalTorsionGenerator	(	const bool	includeChirality = false,
		const uint32_t	torsionAtomCount = 4,
		AtomInvariantsGenerator *	atomInvariantsGenerator = nullptr,
		const bool	countSimulation = true,
		const std::vector< std::uint32_t >	countBounds = {1, 2, 4, 8},
		const std::uint32_t	fpSize = 2048,
		const bool	ownsAtomInvGen = false
	)

Get the Topological Torsion Generator object.

Template Parameters

OutputType

determines the size of the bitIds and the result, can only be 64 bit unsigned integer for this type

Parameters

includeChirality	includeChirality argument for both the default atom invariants generator and the fingerprint arguments
torsionAtomCount	the number of atoms to include in the "torsions"
atomInvariantsGenerator	custom atom invariants generator to use
useCountSimulation	if set, use count simulation while generating the fingerprint
countBounds	boundaries for count simulation, corresponding bit will be set if the count is higher than the number provided for that spot
fpSize	size of the generated fingerprint, does not affect the sparse versions
ownsAtomInvGen	if set atom invariants generator is destroyed with the fingerprint generator

/return FingerprintGenerator<OutputType>* that generates topological-torsion fingerprints

This generator supports the following AdditionalOutput types:

• atomToBits : which bits each atom is involved in
• atomCounts : how many bits each atom sets
• bitPaths : map from bitId to vectors of atom indices