RDKit
Open-source cheminformatics and machine learning.
RDKit::TopologicalTorsion::TopologicalTorsionArguments< OutputType > Class Template Reference

#include <TopologicalTorsionGenerator.h>

Inheritance diagram for RDKit::TopologicalTorsion::TopologicalTorsionArguments< OutputType >:
RDKit::FingerprintArguments< OutputType >

Public Member Functions

OutputType getResultSize () const
 Returns the size of the fingerprint based on arguments. More...
 
std::string infoString () const
 method that returns information string about the fingerprint specific argument set and the arguments themselves More...
 
 TopologicalTorsionArguments (const bool includeChirality, const uint32_t torsionAtomCount, const bool countSimulation, const std::vector< std::uint32_t > countBounds, const std::uint32_t fpSize)
 Construct a new Topological Torsion Arguments object. More...
 
- Public Member Functions inherited from RDKit::FingerprintArguments< OutputType >
 FingerprintArguments (const bool countSimulation, const std::vector< std::uint32_t > countBounds, const std::uint32_t fpSize)
 
std::string commonArgumentsString () const
 method that returns information string about common fingerprinting arguments' values More...
 
virtual ~FingerprintArguments ()
 

Public Attributes

const bool df_includeChirality
 
const uint32_t d_torsionAtomCount
 
- Public Attributes inherited from RDKit::FingerprintArguments< OutputType >
const bool d_countSimulation
 
const std::vector< std::uint32_t > d_countBounds
 
const std::uint32_t d_fpSize
 

Detailed Description

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

Definition at line 22 of file TopologicalTorsionGenerator.h.

Constructor & Destructor Documentation

◆ TopologicalTorsionArguments()

template<typename OutputType >
RDKit::TopologicalTorsion::TopologicalTorsionArguments< OutputType >::TopologicalTorsionArguments ( const bool  includeChirality,
const uint32_t  torsionAtomCount,
const bool  countSimulation,
const std::vector< std::uint32_t >  countBounds,
const std::uint32_t  fpSize 
)

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

◆ getResultSize()

template<typename OutputType >
OutputType RDKit::TopologicalTorsion::TopologicalTorsionArguments< OutputType >::getResultSize ( ) const
virtual

Returns the size of the fingerprint based on arguments.

Returns
OutputType size of the fingerprint

Implements RDKit::FingerprintArguments< OutputType >.

◆ infoString()

template<typename OutputType >
std::string RDKit::TopologicalTorsion::TopologicalTorsionArguments< OutputType >::infoString ( ) const
virtual

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

Returns
std::string information string

Implements RDKit::FingerprintArguments< OutputType >.

Member Data Documentation

◆ d_torsionAtomCount

template<typename OutputType >
const uint32_t RDKit::TopologicalTorsion::TopologicalTorsionArguments< OutputType >::d_torsionAtomCount

Definition at line 26 of file TopologicalTorsionGenerator.h.

◆ df_includeChirality

template<typename OutputType >
const bool RDKit::TopologicalTorsion::TopologicalTorsionArguments< OutputType >::df_includeChirality

Definition at line 25 of file TopologicalTorsionGenerator.h.


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