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

Classes

class  TopologicalTorsionArguments
 
class  TopologicalTorsionAtomEnv
 
class  TopologicalTorsionEnvGenerator
 

Functions

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.
 
template<typename OutputType >
FingerprintGenerator< OutputType > * getTopologicalTorsionGenerator (const TopologicalTorsionArguments &args, AtomInvariantsGenerator *atomInvariantsGenerator=nullptr, const bool ownsAtomInvGen=false)
 overload
 

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
OutputTypedetermines the size of the bitIds and the result, can only be 64 bit unsigned integer for this type
Parameters
includeChiralityincludeChirality argument for both the default atom invariants generator and the fingerprint arguments
torsionAtomCountthe number of atoms to include in the "torsions"
atomInvariantsGeneratorcustom atom invariants generator to use
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
ownsAtomInvGenif 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 >
FingerprintGenerator< OutputType > * RDKit::TopologicalTorsion::getTopologicalTorsionGenerator ( const TopologicalTorsionArguments args,
AtomInvariantsGenerator atomInvariantsGenerator = nullptr,
const bool  ownsAtomInvGen = false 
)

overload