RDKit::AtomPair::AtomPairEnvGenerator< OutputType > Class Template Reference

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

#include <AtomPairGenerator.h>

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
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::AtomPair::AtomPairEnvGenerator< OutputType >

class that generates atom-environments for atom-pair fingerprint

Definition at line 127 of file AtomPairGenerator.h.

Member Function Documentation

getEnvironments()

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

Implements RDKit::AtomEnvironmentGenerator< OutputType >.

getResultSize()

template<typename OutputType >

OutputType RDKit::AtomPair::AtomPairEnvGenerator< 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::AtomPair::AtomPairEnvGenerator< 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 >.

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

• AtomPairGenerator.h