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

#include <TopologicalTorsionGenerator.h>

Inheritance diagram for RDKit::TopologicalTorsion::TopologicalTorsionEnvGenerator< OutputType >:
RDKit::AtomEnvironmentGenerator< OutputType >

Public Member Functions

std::vector< AtomEnvironment< OutputType > * > getEnvironments (const ROMol &mol, FingerprintArguments< OutputType > *arguments, const std::vector< std::uint32_t > *fromAtoms, const std::vector< std::uint32_t > *ignoreAtoms, const int confId, const AdditionalOutput *additionalOutput, const std::vector< std::uint32_t > *atomInvariants, const std::vector< std::uint32_t > *bondInvariants, const bool hashResults=false) const
 generate and return all atom-envorinments from a molecule More...
 
std::string infoString () const
 method that returns information about this /c AtomEnvironmentGenerator and its arguments if any More...
 
- Public Member Functions inherited from RDKit::AtomEnvironmentGenerator< OutputType >
virtual ~AtomEnvironmentGenerator ()
 

Detailed Description

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

Definition at line 71 of file TopologicalTorsionGenerator.h.

Member Function Documentation

◆ getEnvironments()

template<typename OutputType >
std::vector<AtomEnvironment<OutputType> *> RDKit::TopologicalTorsion::TopologicalTorsionEnvGenerator< OutputType >::getEnvironments ( const ROMol mol,
FingerprintArguments< OutputType > *  arguments,
const std::vector< std::uint32_t > *  fromAtoms,
const std::vector< std::uint32_t > *  ignoreAtoms,
const int  confId,
const AdditionalOutput additionalOutput,
const std::vector< std::uint32_t > *  atomInvariants,
const std::vector< std::uint32_t > *  bondInvariants,
const bool  hashResults = false 
) const
virtual

generate and return all atom-envorinments from a molecule

Parameters
molmolecule to generate the atom-environments from
argumentsfingerprint type specific molecule independent arguments
fromAtomsatoms to be used during environment generation, usage of this parameter depends on the implementation of different fingerprint types
ignoreAtomsatoms to be ignored during environment generation, usage of this parameter depends on the implementation of different fingerprint types
confIdwhich conformation to use during environment generation, needed for some fingerprint types
additionalOutputcontains pointers for additional outputs of fingerprinting operation, usage depends on implementation of the fingerprint type
atomInvariantsatom invariants to be used during environment generation, in some cases some of the hashing can be done during environment generation so it is also passed here
bondInvariantsbond invariants to be used during environment generation, same as atomInvariants it might be needed
hashResultsif set results will be ready to be modded
Returns
std::vector<AtomEnvironment *> atom-environments generated from this molecule

Implements RDKit::AtomEnvironmentGenerator< OutputType >.

◆ infoString()

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

method that returns information about this /c AtomEnvironmentGenerator and its arguments if any

Returns
std::string information string

Implements RDKit::AtomEnvironmentGenerator< OutputType >.


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