RDKit::MorganFingerprint::MorganAtomEnv< OutputType > Class Template Reference

Class for holding the bit-id created from Morgan fingerprint environments and the additional data necessary extra outputs. More...

#include <MorganGenerator.h>

Inheritance diagram for RDKit::MorganFingerprint::MorganAtomEnv< 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
	MorganAtomEnv (const std::uint32_t code, const unsigned int atomId, const unsigned int layer, const ROMol *mol)
	Construct a new MorganAtomEnv object.
Public Member Functions inherited from RDKit::AtomEnvironment< OutputType >
virtual	~AtomEnvironment ()

Detailed Description

template<typename OutputType>
class RDKit::MorganFingerprint::MorganAtomEnv< OutputType >

Class for holding the bit-id created from Morgan fingerprint environments and the additional data necessary extra outputs.

Definition at line 163 of file MorganGenerator.h.

Constructor & Destructor Documentation

MorganAtomEnv()

template<typename OutputType>

RDKit::MorganFingerprint::MorganAtomEnv< OutputType >::MorganAtomEnv ( const std::uint32_t code, const unsigned int atomId, const unsigned int layer, const ROMol * mol )

inline

Construct a new MorganAtomEnv object.

Parameters

code	bit id generated from this environment
atomId	atom id of the atom at the center of this environment
layer	radius of this environment

Definition at line 189 of file MorganGenerator.h.

Member Function Documentation

getBitId()

template<typename OutputType>

OutputType RDKit::MorganFingerprint::MorganAtomEnv< 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::MorganFingerprint::MorganAtomEnv< 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:

• MorganGenerator.h