RDKit
Open-source cheminformatics and machine learning.
RDKit::AtomEnvironment< OutputType > Class Template Referenceabstract

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 >:
RDKit::AtomPair::AtomPairAtomEnv< OutputType > RDKit::MorganFingerprint::MorganAtomEnv< OutputType > RDKit::RDKitFP::RDKitFPAtomEnv< OutputType > RDKit::TopologicalTorsion::TopologicalTorsionAtomEnv< OutputType >

Public Member Functions

virtual OutputType getBitId (FingerprintArguments< OutputType > *arguments, const std::vector< std::uint32_t > *atomInvariants, const std::vector< std::uint32_t > *bondInvariants, const AdditionalOutput *AdditionalOutput, const bool hashResults=false) const =0
 calculates and returns the bit id to be set for this atom-environment More...
 
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 96 of file FingerprintGenerator.h.

Constructor & Destructor Documentation

◆ ~AtomEnvironment()

template<typename OutputType >
virtual RDKit::AtomEnvironment< OutputType >::~AtomEnvironment ( )
inlinevirtual

Definition at line 115 of file FingerprintGenerator.h.

Member Function Documentation

◆ getBitId()

template<typename OutputType >
virtual OutputType RDKit::AtomEnvironment< OutputType >::getBitId ( FingerprintArguments< OutputType > *  arguments,
const std::vector< std::uint32_t > *  atomInvariants,
const std::vector< std::uint32_t > *  bondInvariants,
const AdditionalOutput AdditionalOutput,
const bool  hashResults = false 
) const
pure virtual

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

Parameters
argumentsFingerprinting type specific molecule independent arguments
atomInvariantsAtom-invariants to be used during hashing
bondInvariantsBond-invariants to be used during hashing
hashResultsif set results will be ready to be modded
Returns
OutputType calculated bit id for this environment

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


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