RDKit
Open-source cheminformatics and machine learning.
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RDKit::TopologicalTorsion::TopologicalTorsionArguments Class Reference

#include <TopologicalTorsionGenerator.h>

Inheritance diagram for RDKit::TopologicalTorsion::TopologicalTorsionArguments:
RDKit::FingerprintArguments

Public Member Functions

std::string infoString () const override
 method that returns information string about the fingerprint specific argument set and the arguments themselves
 
 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
includeChiralityif set, chirality will be used in sparse result
torsionAtomCountthe number of atoms to include in the "torsions"
useCountSimulationif set, use count simulation while generating the fingerprint
countBoundsboundaries for count simulation, corresponding bit will be set if the count is higher than the number provided for that spot
fpSizesize of the generated fingerprint, does not affect the sparse versions

Member Function Documentation

◆ 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.

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.


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