RDKit::MorganFingerprint::MorganBondInvGenerator Class Reference

Bond invariants generator for Morgan fingerprint. More...

#include <MorganGenerator.h>

Inheritance diagram for RDKit::MorganFingerprint::MorganBondInvGenerator:

Public Member Functions
	MorganBondInvGenerator (const bool useBondTypes=true, const bool useChirality=false)
	Construct a new MorganBondInvGenerator object.
std::vector< std::uint32_t > *	getBondInvariants (const ROMol &mol) const override
	get bond invariants from a molecule
std::string	infoString () const override
	method that returns information about this /c BondInvariantsGenerator and its arguments
void	toJSON (boost::property_tree::ptree &pt) const override
void	fromJSON (const boost::property_tree::ptree &pt) override
MorganBondInvGenerator *	clone () const override
	~MorganBondInvGenerator () override=default
Public Member Functions inherited from RDKit::BondInvariantsGenerator
virtual	~BondInvariantsGenerator ()

Detailed Description

Bond invariants generator for Morgan fingerprint.

Definition at line 82 of file MorganGenerator.h.

Constructor & Destructor Documentation

MorganBondInvGenerator()

RDKit::MorganFingerprint::MorganBondInvGenerator::MorganBondInvGenerator	(	const bool	useBondTypes = true,
		const bool	useChirality = false )

Construct a new MorganBondInvGenerator object.

Parameters

useBondTypes	: if set, bond types will be included as a part of the bond invariants
useChirality	: if set, chirality information will be included as a part of the bond invariants

Referenced by clone().

~MorganBondInvGenerator()

RDKit::MorganFingerprint::MorganBondInvGenerator::~MorganBondInvGenerator ( )

overridedefault

Member Function Documentation

clone()

MorganBondInvGenerator * RDKit::MorganFingerprint::MorganBondInvGenerator::clone ( ) const

overridevirtual

Implements RDKit::BondInvariantsGenerator.

References MorganBondInvGenerator().

fromJSON()

void RDKit::MorganFingerprint::MorganBondInvGenerator::fromJSON ( const boost::property_tree::ptree & pt )

overridevirtual

Reimplemented from RDKit::BondInvariantsGenerator.

getBondInvariants()

std::vector< std::uint32_t > * RDKit::MorganFingerprint::MorganBondInvGenerator::getBondInvariants ( const ROMol & mol ) const

overridevirtual

get bond invariants from a molecule

Parameters

mol	molecule to generate the bond invariants for

Returns

std::vector<std::uint32_t> bond invariants generated for the given molecule

Implements RDKit::BondInvariantsGenerator.

infoString()

std::string RDKit::MorganFingerprint::MorganBondInvGenerator::infoString ( ) const

overridevirtual

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

Returns

std::string information string

Implements RDKit::BondInvariantsGenerator.

toJSON()

void RDKit::MorganFingerprint::MorganBondInvGenerator::toJSON ( boost::property_tree::ptree & pt ) const

overridevirtual

Reimplemented from RDKit::BondInvariantsGenerator.

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

• MorganGenerator.h