RDKit::RDKitFP::RDKitFPEnvGenerator< OutputType > Class Template Reference

#include <RDKitFPGenerator.h>

Inheritance diagram for RDKit::RDKitFP::RDKitFPEnvGenerator< OutputType >:

Public Member Functions
std::vector< AtomEnvironment< OutputType > * >	getEnvironments (const ROMol &mol, FingerprintArguments *arguments, const std::vector< std::uint32_t > *fromAtoms, const std::vector< std::uint32_t > *ignoreAtoms, int confId, const AdditionalOutput *additionalOutput, const std::vector< std::uint32_t > *atomInvariants, const std::vector< std::uint32_t > *bondInvariants, bool hashResults=false) const override
	Get the atom environments for a molecule.
std::string	infoString () const override
	method that returns information about this /c AtomEnvironmentGenerator and its arguments if any
void	toJSON (boost::property_tree::ptree &pt) const override
void	fromJSON (const boost::property_tree::ptree &pt) override
OutputType	getResultSize () const override
	Returns the size of the fingerprint based on arguments.
Public Member Functions inherited from RDKit::AtomEnvironmentGenerator< OutputType >
virtual	~AtomEnvironmentGenerator ()

Additional Inherited Members
Public Attributes inherited from RDKit::AtomEnvironmentGenerator< OutputType >
const FingerprintArguments *	dp_fingerprintArguments

Detailed Description

template<typename OutputType>
class RDKit::RDKitFP::RDKitFPEnvGenerator< OutputType >

Definition at line 108 of file RDKitFPGenerator.h.

Member Function Documentation

fromJSON()

template<typename OutputType>

void RDKit::RDKitFP::RDKitFPEnvGenerator< OutputType >::fromJSON ( const boost::property_tree::ptree & pt )

overridevirtual

Reimplemented from RDKit::AtomEnvironmentGenerator< OutputType >.

getEnvironments()

template<typename OutputType>

std::vector< AtomEnvironment< OutputType > * > RDKit::RDKitFP::RDKitFPEnvGenerator< OutputType >::getEnvironments ( const ROMol & mol, FingerprintArguments * arguments, const std::vector< std::uint32_t > * fromAtoms, const std::vector< std::uint32_t > * ignoreAtoms, int confId, const AdditionalOutput * additionalOutput, const std::vector< std::uint32_t > * atomInvariants, const std::vector< std::uint32_t > * bondInvariants, bool hashResults = false ) const

overridevirtual

Get the atom environments for a molecule.

Parameters

mol	molecule to generate the atom-environments from
arguments	fingerprint type specific arguments
fromAtoms	only generate subgraphs starting at these atoms
ignoreAtoms	ignore any subgraphs that contain these atoms
confId	IGNORED
additionalOutput	IGNORED
atomInvariants	atom invariants to be used
bondInvariants	IGNORED
hashResults	IGNORED

Implements RDKit::AtomEnvironmentGenerator< OutputType >.

getResultSize()

template<typename OutputType>

OutputType RDKit::RDKitFP::RDKitFPEnvGenerator< OutputType >::getResultSize ( ) const

overridevirtual

Returns the size of the fingerprint based on arguments.

Returns

OutputType size of the fingerprint

Implements RDKit::AtomEnvironmentGenerator< OutputType >.

infoString()

template<typename OutputType>

std::string RDKit::RDKitFP::RDKitFPEnvGenerator< OutputType >::infoString ( ) const

overridevirtual

method that returns information about this /c AtomEnvironmentGenerator and its arguments if any

Returns

std::string information string

Implements RDKit::AtomEnvironmentGenerator< OutputType >.

toJSON()

template<typename OutputType>

void RDKit::RDKitFP::RDKitFPEnvGenerator< OutputType >::toJSON ( boost::property_tree::ptree & pt ) const

overridevirtual

Reimplemented from RDKit::AtomEnvironmentGenerator< OutputType >.

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

• RDKitFPGenerator.h