RDKit::TopologicalTorsion::TopologicalTorsionAtomEnv< OutputType > Class Template Reference

#include <TopologicalTorsionGenerator.h>

Inheritance diagram for RDKit::TopologicalTorsion::TopologicalTorsionAtomEnv< OutputType >:

Public Member Functions
OutputType	getBitId (FingerprintArguments *arguments, const std::vector< std::uint32_t > *atomInvariants, const std::vector< std::uint32_t > *bondInvariants, AdditionalOutput *additionalOutput, const bool hashResults=false, const std::uint64_t fpSize=0) const override
	calculates and returns the bit id to be set for this atom-environment
void	updateAdditionalOutput (AdditionalOutput *output, size_t bitId) const override
	TopologicalTorsionAtomEnv (OutputType bitId, INT_VECT atomPath)
	Construct a new Topological Torsion Atom Env object.
Public Member Functions inherited from RDKit::AtomEnvironment< OutputType >
virtual	~AtomEnvironment ()

Detailed Description

template<typename OutputType>
class RDKit::TopologicalTorsion::TopologicalTorsionAtomEnv< OutputType >

Definition at line 49 of file TopologicalTorsionGenerator.h.

Constructor & Destructor Documentation

TopologicalTorsionAtomEnv()

template<typename OutputType >

RDKit::TopologicalTorsion::TopologicalTorsionAtomEnv< OutputType >::TopologicalTorsionAtomEnv ( OutputType bitId, INT_VECT atomPath )

inline

Construct a new Topological Torsion Atom Env object.

Parameters

bitId

bitId generated for this environment

Definition at line 70 of file TopologicalTorsionGenerator.h.

Member Function Documentation

getBitId()

template<typename OutputType >

OutputType RDKit::TopologicalTorsion::TopologicalTorsionAtomEnv< OutputType >::getBitId ( FingerprintArguments * arguments, const std::vector< std::uint32_t > * atomInvariants, const std::vector< std::uint32_t > * bondInvariants, AdditionalOutput * AdditionalOutput, const bool hashResults = false, const std::uint64_t fpSize = 0 ) const

overridevirtual

calculates and returns the bit id to be set for this atom-environment

Parameters

arguments	Fingerprinting type specific molecule independent arguments
atomInvariants	Atom-invariants to be used during hashing
bondInvariants	Bond-invariants to be used during hashing
hashResults	if set results will be ready to be modded

Returns

OutputType calculated bit id for this environment

Implements RDKit::AtomEnvironment< OutputType >.

updateAdditionalOutput()

template<typename OutputType >

void RDKit::TopologicalTorsion::TopologicalTorsionAtomEnv< OutputType >::updateAdditionalOutput ( AdditionalOutput * output, size_t bitId ) const

overridevirtual

Implements RDKit::AtomEnvironment< OutputType >.

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The documentation for this class was generated from the following file:

• TopologicalTorsionGenerator.h