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

Class for holding the bit-id created from Morgan fingerprint environments and the additional data necessary extra outputs. More...

#include <MorganGenerator.h>

Inheritance diagram for RDKit::MorganFingerprint::MorganAtomEnv< 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...
 
 MorganAtomEnv (const std::uint32_t code, const unsigned int atomId, const unsigned int layer)
 Construct a new MorganAtomEnv object. More...
 
- Public Member Functions inherited from RDKit::AtomEnvironment< OutputType >
virtual ~AtomEnvironment ()
 

Detailed Description

template<typename OutputType>
class RDKit::MorganFingerprint::MorganAtomEnv< OutputType >

Class for holding the bit-id created from Morgan fingerprint environments and the additional data necessary extra outputs.

Definition at line 144 of file MorganGenerator.h.

Constructor & Destructor Documentation

◆ MorganAtomEnv()

template<typename OutputType >
RDKit::MorganFingerprint::MorganAtomEnv< OutputType >::MorganAtomEnv ( const std::uint32_t  code,
const unsigned int  atomId,
const unsigned int  layer 
)

Construct a new MorganAtomEnv object.

Parameters
codebit id generated from this environment
atomIdatom id of the atom at the center of this environment
layerradius of this environment

Member Function Documentation

◆ getBitId()

template<typename OutputType >
OutputType RDKit::MorganFingerprint::MorganAtomEnv< 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: