RDKit
Open-source cheminformatics and machine learning.
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RDKit::AtomPair::AtomPairAtomInvGenerator Class Reference

#include <AtomPairGenerator.h>

Inheritance diagram for RDKit::AtomPair::AtomPairAtomInvGenerator:
RDKit::AtomInvariantsGenerator

Public Member Functions

 AtomPairAtomInvGenerator (bool includeChirality=false, bool topologicalTorsionCorrection=false)
 Construct a new AtomPairAtomInvGenerator object.
 
std::vector< std::uint32_t > * getAtomInvariants (const ROMol &mol) const override
 get atom invariants from a molecule
 
std::string infoString () const override
 method that returns information about this /c AtomInvariantsGenerator and its arguments
 
AtomPairAtomInvGeneratorclone () const override
 
- Public Member Functions inherited from RDKit::AtomInvariantsGenerator
virtual ~AtomInvariantsGenerator ()
 

Detailed Description

Definition at line 22 of file AtomPairGenerator.h.

Constructor & Destructor Documentation

◆ AtomPairAtomInvGenerator()

RDKit::AtomPair::AtomPairAtomInvGenerator::AtomPairAtomInvGenerator ( bool  includeChirality = false,
bool  topologicalTorsionCorrection = false 
)

Construct a new AtomPairAtomInvGenerator object.

Parameters
includeChiralitytoggles the inclusions of bits indicating R/S chirality
topologicalTorsionCorrectionwhen set subtracts 2 from invariants returned, added so TopologicalTorsionGenerator can use this

Member Function Documentation

◆ clone()

AtomPairAtomInvGenerator * RDKit::AtomPair::AtomPairAtomInvGenerator::clone ( ) const
overridevirtual

◆ getAtomInvariants()

std::vector< std::uint32_t > * RDKit::AtomPair::AtomPairAtomInvGenerator::getAtomInvariants ( const ROMol mol) const
overridevirtual

get atom invariants from a molecule

Parameters
molmolecule to generate the atom invariants for
Returns
std::vector<std::uint32_t> atom invariants generated for the given molecule

Implements RDKit::AtomInvariantsGenerator.

◆ infoString()

std::string RDKit::AtomPair::AtomPairAtomInvGenerator::infoString ( ) const
overridevirtual

method that returns information about this /c AtomInvariantsGenerator and its arguments

Returns
std::string information string

Implements RDKit::AtomInvariantsGenerator.


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