class that generates atom-environments for atom-pair fingerprint More...

Inheritance diagram for RDKit::AtomPair::AtomPairEnvGenerator< 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, const int confId, const AdditionalOutput additionalOutput, const std::vector< std::uint32_t > atomInvariants, const std::vector< std::uint32_t > bondInvariants, const bool hashResults=false) const override
	generate and return all atom-envorinments from 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

OutputType	getResultSize () const override
	Returns the size of the fingerprint based on arguments.

Public Member Functions inherited from RDKit::AtomEnvironmentGenerator< OutputType >
virtual void	fromJSON (const boost::property_tree::ptree &)

virtual	~AtomEnvironmentGenerator ()

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

Detailed Description

template<typename OutputType>
class RDKit::AtomPair::AtomPairEnvGenerator< OutputType >

class that generates atom-environments for atom-pair fingerprint

Definition at line 129 of file AtomPairGenerator.h.

Member Function Documentation

template<typename OutputType>

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

overridevirtual

generate and return all atom-envorinments from a molecule

Parameters

mol	molecule to generate the atom-environments from
arguments	fingerprint type specific molecule independent arguments
fromAtoms	atoms to be used during environment generation, usage of this parameter depends on the implementation of different fingerprint types
ignoreAtoms	atoms to be ignored during environment generation, usage of this parameter depends on the implementation of different fingerprint types
confId	which conformation to use during environment generation, needed for some fingerprint types
additionalOutput	contains pointers for additional outputs of fingerprinting operation, usage depends on implementation of the fingerprint type
atomInvariants	atom invariants to be used during environment generation, in some cases some of the hashing can be done during environment generation so it is also passed here
bondInvariants	bond invariants to be used during environment generation, same as atomInvariants it might be needed
hashResults	if set results will be ready to be modded

Returns: std::vector<AtomEnvironment *> atom-environments generated from this molecule

template<typename OutputType>

OutputType RDKit::AtomPair::AtomPairEnvGenerator< OutputType >::getResultSize ( ) const

overridevirtual

Returns the size of the fingerprint based on arguments.

template<typename OutputType>

std::string RDKit::AtomPair::AtomPairEnvGenerator< OutputType >::infoString ( ) const

overridevirtual

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

template<typename OutputType>

void RDKit::AtomPair::AtomPairEnvGenerator< OutputType >::toJSON ( boost::property_tree::ptree & pt ) const

overridevirtual

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