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

#include <RDKitFPGenerator.h>

Inheritance diagram for RDKit::RDKitFP::RDKitFPAtomEnv< 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
	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 70 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

bitId	bitId generated for this environment
atomsInPath	holds 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, bool  hashResults = false  ) const

virtual

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 >.

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

• RDKitFPGenerator.h