RDKit::TopologicalTorsion::TopologicalTorsionArguments Class Reference

#include <TopologicalTorsionGenerator.h>

Inheritance diagram for RDKit::TopologicalTorsion::TopologicalTorsionArguments:

Public Member Functions
std::string	infoString () const override
	method that returns information string about the fingerprint specific argument set and the arguments themselves
void	toJSON (boost::property_tree::ptree &pt) const override
void	fromJSON (const boost::property_tree::ptree &pt) override
	TopologicalTorsionArguments (const bool includeChirality=false, const uint32_t torsionAtomCount=4, const bool countSimulation=true, const std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, const std::uint32_t fpSize=2048)
	Construct a new Topological Torsion Arguments object.
Public Member Functions inherited from RDKit::FingerprintArguments
	FingerprintArguments (bool countSimulation, const std::vector< std::uint32_t > countBounds, std::uint32_t fpSize, std::uint32_t numBitsPerFeature=1, bool includeChirality=false)
std::string	commonArgumentsString () const
	method that returns information string about common fingerprinting arguments' values
virtual	~FingerprintArguments ()
	FingerprintArguments ()=default

Public Attributes
uint32_t	d_torsionAtomCount = 4
bool	df_onlyShortestPaths = false
Public Attributes inherited from RDKit::FingerprintArguments
bool	df_countSimulation = false
bool	df_includeChirality = false
std::vector< std::uint32_t >	d_countBounds
std::uint32_t	d_fpSize = 2048
std::uint32_t	d_numBitsPerFeature = 1

Detailed Description

Definition at line 21 of file TopologicalTorsionGenerator.h.

Constructor & Destructor Documentation

TopologicalTorsionArguments()

RDKit::TopologicalTorsion::TopologicalTorsionArguments::TopologicalTorsionArguments	(	const bool	includeChirality = false,
		const uint32_t	torsionAtomCount = 4,
		const bool	countSimulation = true,
		const std::vector< std::uint32_t >	countBounds = {1, 2, 4, 8},
		const std::uint32_t	fpSize = 2048 )

Construct a new Topological Torsion Arguments object.

Parameters

includeChirality	if set, chirality will be used in sparse result
torsionAtomCount	the number of atoms to include in the "torsions"
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

Member Function Documentation

fromJSON()

void RDKit::TopologicalTorsion::TopologicalTorsionArguments::fromJSON ( const boost::property_tree::ptree & pt )

overridevirtual

Reimplemented from RDKit::FingerprintArguments.

infoString()

std::string RDKit::TopologicalTorsion::TopologicalTorsionArguments::infoString ( ) const

overridevirtual

method that returns information string about the fingerprint specific argument set and the arguments themselves

Returns

std::string information string

Implements RDKit::FingerprintArguments.

toJSON()

void RDKit::TopologicalTorsion::TopologicalTorsionArguments::toJSON ( boost::property_tree::ptree & pt ) const

overridevirtual

Reimplemented from RDKit::FingerprintArguments.

Member Data Documentation

d_torsionAtomCount

uint32_t RDKit::TopologicalTorsion::TopologicalTorsionArguments::d_torsionAtomCount = 4

Definition at line 24 of file TopologicalTorsionGenerator.h.

df_onlyShortestPaths

bool RDKit::TopologicalTorsion::TopologicalTorsionArguments::df_onlyShortestPaths = false

Definition at line 25 of file TopologicalTorsionGenerator.h.

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

• TopologicalTorsionGenerator.h