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

class that holds atom-environment data needed for atom-pair fingerprint generation More...

#include <AtomPairGenerator.h>

Inheritance diagram for RDKit::AtomPair::AtomPairAtomEnv< OutputType >:

Public Member Functions
OutputType	getBitId (FingerprintArguments *arguments, const std::vector< std::uint32_t > *atomInvariants, const std::vector< std::uint32_t > *bondInvariants, AdditionalOutput *additionalOutput, const bool hashResults=false, const std::uint64_t fpSize=0) const override
	calculates and returns the bit id to be set for this atom-environment
void	updateAdditionalOutput (AdditionalOutput *output, size_t bitId) const override
	AtomPairAtomEnv (const unsigned int atomIdFirst, const unsigned int atomIdSecond, const unsigned int distance)
	construct a new AtomPairAtomEnv object
Public Member Functions inherited from RDKit::AtomEnvironment< OutputType >
virtual	~AtomEnvironment ()

Detailed Description

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

class that holds atom-environment data needed for atom-pair fingerprint generation

Definition at line 95 of file AtomPairGenerator.h.

Constructor & Destructor Documentation

AtomPairAtomEnv()

template<typename OutputType>

RDKit::AtomPair::AtomPairAtomEnv< OutputType >::AtomPairAtomEnv	(	const unsigned int	atomIdFirst,
		const unsigned int	atomIdSecond,
		const unsigned int	distance )

construct a new AtomPairAtomEnv object

Parameters

atomIdFirst	id of the first atom of the atom-pair
atomIdSecond	id of the second atom of the atom-pair
distance	distance between the atoms

Member Function Documentation

getBitId()

template<typename OutputType>

OutputType RDKit::AtomPair::AtomPairAtomEnv< OutputType >::getBitId ( FingerprintArguments * arguments, const std::vector< std::uint32_t > * atomInvariants, const std::vector< std::uint32_t > * bondInvariants, AdditionalOutput * AdditionalOutput, const bool hashResults = false, const std::uint64_t fpSize = 0 ) const

overridevirtual

calculates and returns the bit id to be set for this atom-environment

Parameters

arguments	Fingerprinting type specific molecule independent arguments
atomInvariants	Atom-invariants to be used during hashing
bondInvariants	Bond-invariants to be used during hashing
hashResults	if set results will be ready to be modded

Returns

OutputType calculated bit id for this environment

Implements RDKit::AtomEnvironment< OutputType >.

updateAdditionalOutput()

template<typename OutputType>

void RDKit::AtomPair::AtomPairAtomEnv< OutputType >::updateAdditionalOutput ( AdditionalOutput * output, size_t bitId ) const

overridevirtual

Implements RDKit::AtomEnvironment< OutputType >.

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

• AtomPairGenerator.h