RDKit::RDKitFP::RDKitFPAtomEnv< OutputType > Class Template Reference

#include <RDKitFPGenerator.h>

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

Public Member Functions
OutputType	getBitId (FingerprintArguments *arguments, const std::vector< std::uint32_t > *atomInvariants, const std::vector< std::uint32_t > *bondInvariants, 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
void	updateAdditionalOutput (AdditionalOutput *output, size_t bitId) const override
	RDKitFPAtomEnv (const OutputType bitId, boost::dynamic_bitset<> atomsInPath, INT_VECT bondPath)
	Construct a new RDKitFPAtomEnv object.
Public Member Functions inherited from RDKit::AtomEnvironment< OutputType >
virtual	~AtomEnvironment ()

Detailed Description

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

Definition at line 67 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

bitId	bitId generated for this environment
atomsInPath	holds atoms in this environment to set additional output
bondPath	the 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 *  arguments, const std::vector< std::uint32_t > *  atomInvariants, const std::vector< std::uint32_t > *  bondInvariants, 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

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

Implements RDKit::AtomEnvironment< OutputType >.

updateAdditionalOutput()

template<typename OutputType >

void RDKit::RDKitFP::RDKitFPAtomEnv< OutputType >::updateAdditionalOutput ( AdditionalOutput *  output, size_t  bitId  ) const

overridevirtual

Implements RDKit::AtomEnvironment< OutputType >.

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

• RDKitFPGenerator.h