RDKit::AtomInvariantsGenerator Class Reference

abstract base class for atom invariants generators More...

#include <FingerprintGenerator.h>

Inheritance diagram for RDKit::AtomInvariantsGenerator:

Public Member Functions
virtual std::vector< std::uint32_t > *	getAtomInvariants (const ROMol &mol) const =0
	get atom invariants from a molecule
virtual std::string	infoString () const =0
	method that returns information about this /c AtomInvariantsGenerator and its arguments
virtual void	toJSON (boost::property_tree::ptree &) const
virtual void	fromJSON (const boost::property_tree::ptree &)
virtual	~AtomInvariantsGenerator ()
virtual AtomInvariantsGenerator *	clone () const =0

Detailed Description

abstract base class for atom invariants generators

Definition at line 226 of file FingerprintGenerator.h.

Constructor & Destructor Documentation

~AtomInvariantsGenerator()

virtual RDKit::AtomInvariantsGenerator::~AtomInvariantsGenerator ( )

inlinevirtual

Definition at line 250 of file FingerprintGenerator.h.

Member Function Documentation

clone()

virtual AtomInvariantsGenerator * RDKit::AtomInvariantsGenerator::clone ( ) const

pure virtual

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

fromJSON()

virtual void RDKit::AtomInvariantsGenerator::fromJSON ( const boost::property_tree::ptree & )

inlinevirtual

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

Definition at line 248 of file FingerprintGenerator.h.

getAtomInvariants()

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

pure virtual

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

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

infoString()

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

pure virtual

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

Returns

std::string information string

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

toJSON()

virtual void RDKit::AtomInvariantsGenerator::toJSON ( boost::property_tree::ptree & ) const

inlinevirtual

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

Definition at line 247 of file FingerprintGenerator.h.

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

• FingerprintGenerator.h