RDKit::RDKitFP::RDKitFPAtomInvGenerator Class Reference

#include <RDKitFPGenerator.h>

Inheritance diagram for RDKit::RDKitFP::RDKitFPAtomInvGenerator:

Public Member Functions
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
void	toJSON (boost::property_tree::ptree &pt) const override
void	fromJSON (const boost::property_tree::ptree &pt) override
RDKitFPAtomInvGenerator *	clone () const override
Public Member Functions inherited from RDKit::AtomInvariantsGenerator
virtual	~AtomInvariantsGenerator ()

Detailed Description

Definition at line 60 of file RDKitFPGenerator.h.

Member Function Documentation

clone()

RDKitFPAtomInvGenerator * RDKit::RDKitFP::RDKitFPAtomInvGenerator::clone ( ) const

overridevirtual

Implements RDKit::AtomInvariantsGenerator.

fromJSON()

void RDKit::RDKitFP::RDKitFPAtomInvGenerator::fromJSON ( const boost::property_tree::ptree & pt )

overridevirtual

Reimplemented from RDKit::AtomInvariantsGenerator.

getAtomInvariants()

std::vector< std::uint32_t > * RDKit::RDKitFP::RDKitFPAtomInvGenerator::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::RDKitFP::RDKitFPAtomInvGenerator::infoString ( ) const

overridevirtual

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

Returns

std::string information string

Implements RDKit::AtomInvariantsGenerator.

toJSON()

void RDKit::RDKitFP::RDKitFPAtomInvGenerator::toJSON ( boost::property_tree::ptree & pt ) const

overridevirtual

Reimplemented from RDKit::AtomInvariantsGenerator.

---

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

• RDKitFPGenerator.h