RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator Class Reference

Alternative atom invariants generator for Morgan fingerprint, generate FCFP-type invariants. More...

#include <MorganGenerator.h>

Inheritance diagram for RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator:

Public Member Functions
	MorganFeatureAtomInvGenerator (std::vector< const ROMol * > *patterns=nullptr)
	Construct a new MorganFeatureAtomInvGenerator 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
void	toJSON (boost::property_tree::ptree &pt) const override
void	fromJSON (const boost::property_tree::ptree &) override
MorganFeatureAtomInvGenerator *	clone () const override
Public Member Functions inherited from RDKit::AtomInvariantsGenerator
virtual	~AtomInvariantsGenerator ()

Detailed Description

Alternative atom invariants generator for Morgan fingerprint, generate FCFP-type invariants.

Definition at line 54 of file MorganGenerator.h.

Constructor & Destructor Documentation

MorganFeatureAtomInvGenerator()

RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator::MorganFeatureAtomInvGenerator

(

std::vector< const ROMol * > *

patterns = nullptr

)

Construct a new MorganFeatureAtomInvGenerator object.

Parameters

patterns

: if provided should contain the queries used to assign atom-types. if not provided, feature definitions adapted from reference: Gobbi and Poppinger, Biotech. Bioeng. 61 47-54 (1998) will be used for Donor, Acceptor, Aromatic, Halogen, Basic, Acidic.

Referenced by clone().

Member Function Documentation

clone()

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

overridevirtual

Implements RDKit::AtomInvariantsGenerator.

References MorganFeatureAtomInvGenerator().

fromJSON()

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

overridevirtual

Reimplemented from RDKit::AtomInvariantsGenerator.

getAtomInvariants()

std::vector< std::uint32_t > * RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator::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::MorganFingerprint::MorganFeatureAtomInvGenerator::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::MorganFingerprint::MorganFeatureAtomInvGenerator::toJSON ( boost::property_tree::ptree & pt ) const

overridevirtual

Reimplemented from RDKit::AtomInvariantsGenerator.

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

• MorganGenerator.h