RDKit::AtomPair::AtomPairAtomInvGenerator Class Reference

#include <AtomPairGenerator.h>

Inheritance diagram for RDKit::AtomPair::AtomPairAtomInvGenerator:

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
AtomPairAtomInvGenerator *	clone () 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

includeChirality	toggles the inclusions of bits indicating R/S chirality
topologicalTorsionCorrection	when set subtracts 2 from invariants returned, added so TopologicalTorsionGenerator can use this

Member Function Documentation

clone()

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

overridevirtual

Implements RDKit::AtomInvariantsGenerator.

getAtomInvariants()

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

overridevirtual

get atom invariants from a molecule

Parameters

mol	molecule 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.

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

• AtomPairGenerator.h