RDKit
Open-source cheminformatics and machine learning.
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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 >:
RDKit::AtomEnvironment< 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 93 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
atomIdFirstid of the first atom of the atom-pair
atomIdSecondid of the second atom of the atom-pair
distancedistance 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
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

Implements RDKit::AtomEnvironment< OutputType >.

◆ updateAdditionalOutput()

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

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