RDKit
Open-source cheminformatics and machine learning.
RDKit::AtomInvariantsGenerator Class Referenceabstract

abstract base class for atom invariants generators More...

#include <FingerprintGenerator.h>

Inheritance diagram for RDKit::AtomInvariantsGenerator:
RDKit::AtomPair::AtomPairAtomInvGenerator RDKit::MorganFingerprint::MorganAtomInvGenerator RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator RDKit::RDKitFP::RDKitFPAtomInvGenerator

Public Member Functions

virtual std::vector< std::uint32_t > * getAtomInvariants (const ROMol &mol) const =0
 get atom invariants from a molecule More...
 
virtual std::string infoString () const =0
 method that returns information about this /c AtomInvariantsGenerator and its arguments More...
 
virtual ~AtomInvariantsGenerator ()
 
virtual AtomInvariantsGeneratorclone () const =0
 

Detailed Description

abstract base class for atom invariants generators

Definition at line 177 of file FingerprintGenerator.h.

Constructor & Destructor Documentation

◆ ~AtomInvariantsGenerator()

virtual RDKit::AtomInvariantsGenerator::~AtomInvariantsGenerator ( )
inlinevirtual

Definition at line 199 of file FingerprintGenerator.h.

Member Function Documentation

◆ clone()

◆ getAtomInvariants()

virtual std::vector<std::uint32_t>* RDKit::AtomInvariantsGenerator::getAtomInvariants ( const ROMol mol) const
pure virtual

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

Implemented in RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator, RDKit::RDKitFP::RDKitFPAtomInvGenerator, RDKit::MorganFingerprint::MorganAtomInvGenerator, and RDKit::AtomPair::AtomPairAtomInvGenerator.

◆ infoString()

virtual std::string RDKit::AtomInvariantsGenerator::infoString ( ) const
pure virtual

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