RDKit
Open-source cheminformatics and machine learning.
RDKit::RDKitFP::RDKitFPAtomEnv< OutputType > Class Template Reference

#include <RDKitFPGenerator.h>

Inheritance diagram for RDKit::RDKitFP::RDKitFPAtomEnv< OutputType >:
RDKit::AtomEnvironment< OutputType >

Public Member Functions

OutputType getBitId (FingerprintArguments< OutputType > *arguments, const std::vector< std::uint32_t > *atomInvariants, const std::vector< std::uint32_t > *bondInvariants, const AdditionalOutput *additionalOutput, bool hashResults=false, const std::uint64_t fpSize=0) const override
 calculates and returns the bit id to be set for this atom-environment More...
 
 RDKitFPAtomEnv (const OutputType bitId, boost::dynamic_bitset<> atomsInPath, INT_VECT bondPath)
 Construct a new RDKitFPAtomEnv object. More...
 
- Public Member Functions inherited from RDKit::AtomEnvironment< OutputType >
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 std::uint64_t fpSize=0) 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::RDKitFP::RDKitFPAtomEnv< OutputType >

Definition at line 71 of file RDKitFPGenerator.h.

Constructor & Destructor Documentation

◆ RDKitFPAtomEnv()

template<typename OutputType >
RDKit::RDKitFP::RDKitFPAtomEnv< OutputType >::RDKitFPAtomEnv ( const OutputType  bitId,
boost::dynamic_bitset<>  atomsInPath,
INT_VECT  bondPath 
)
inline

Construct a new RDKitFPAtomEnv object.

Parameters
bitIdbitId generated for this environment
atomsInPathholds atoms in this environment to set additional output
bondPaththe bond path defining the environment

Definition at line 93 of file RDKitFPGenerator.h.

Member Function Documentation

◆ getBitId()

template<typename OutputType >
OutputType RDKit::RDKitFP::RDKitFPAtomEnv< OutputType >::getBitId ( FingerprintArguments< OutputType > *  arguments,
const std::vector< std::uint32_t > *  atomInvariants,
const std::vector< std::uint32_t > *  bondInvariants,
const AdditionalOutput AdditionalOutput,
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 >.


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