RDKit::AtomEnvironment< OutputType > Class Template Reference

abstract base class that holds atom-environments that will be hashed to generate the fingerprint More...

#include <FingerprintGenerator.h>

Inheritance diagram for RDKit::AtomEnvironment< OutputType >:

Public Member Functions
virtual 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 =0
	calculates and returns the bit id to be set for this atom-environment
virtual void	updateAdditionalOutput (AdditionalOutput *AdditionalOutput, size_t bitId) const =0
virtual	~AtomEnvironment ()

Detailed Description

template<typename OutputType>
class RDKit::AtomEnvironment< OutputType >

abstract base class that holds atom-environments that will be hashed to generate the fingerprint

Definition at line 118 of file FingerprintGenerator.h.

Constructor & Destructor Documentation

~AtomEnvironment()

template<typename OutputType >

virtual RDKit::AtomEnvironment< OutputType >::~AtomEnvironment ( )

inlinevirtual

Definition at line 140 of file FingerprintGenerator.h.

Member Function Documentation

getBitId()

template<typename OutputType >

virtual OutputType RDKit::AtomEnvironment< 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

pure virtual

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

Implemented in RDKit::RDKitFP::RDKitFPAtomEnv< OutputType >, RDKit::AtomPair::AtomPairAtomEnv< OutputType >, RDKit::MorganFingerprint::MorganAtomEnv< OutputType >, and RDKit::TopologicalTorsion::TopologicalTorsionAtomEnv< OutputType >.

updateAdditionalOutput()

template<typename OutputType >

virtual void RDKit::AtomEnvironment< OutputType >::updateAdditionalOutput ( AdditionalOutput *  AdditionalOutput, size_t  bitId  ) const

pure virtual

Implemented in RDKit::AtomPair::AtomPairAtomEnv< OutputType >, RDKit::MorganFingerprint::MorganAtomEnv< OutputType >, RDKit::RDKitFP::RDKitFPAtomEnv< OutputType >, and RDKit::TopologicalTorsion::TopologicalTorsionAtomEnv< OutputType >.

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

• FingerprintGenerator.h