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, const bool hashResults=false) const
 calculates and returns the bit id to be set for this atom-environment More...
 
 RDKitFPAtomEnv (const OutputType bitId, const boost::dynamic_bitset<> atomsInPath)
 Construct a new RDKitFPAtomEnv object. More...
 
- Public Member Functions inherited from RDKit::AtomEnvironment< OutputType >
virtual ~AtomEnvironment ()
 

Detailed Description

template<typename OutputType>
class RDKit::RDKitFP::RDKitFPAtomEnv< OutputType >

Definition at line 69 of file RDKitFPGenerator.h.

Constructor & Destructor Documentation

◆ RDKitFPAtomEnv()

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

Construct a new RDKitFPAtomEnv object.

Parameters
bitIdbitId generated for this environment
atomsInPathholds atoms in this environment to set additional output

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,
const bool  hashResults = false 
) const
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

Implements RDKit::AtomEnvironment< OutputType >.


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