RDKit
Open-source cheminformatics and machine learning.
MorganGenerator.h File Reference
#include <RDGeneral/export.h>
#include <GraphMol/Fingerprints/FingerprintGenerator.h>
#include <cstdint>

Go to the source code of this file.

Classes

class  RDKit::MorganFingerprint::MorganAtomInvGenerator
 Default atom invariants generator for Morgan fingerprint, generates ECFP-type invariants. More...
 
class  RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator
 Alternative atom invariants generator for Morgan fingerprint, generate FCFP-type invariants. More...
 
class  RDKit::MorganFingerprint::MorganBondInvGenerator
 Bond invariants generator for Morgan fingerprint. More...
 
class  RDKit::MorganFingerprint::MorganArguments< OutputType >
 Class for holding Morgan fingerprint specific arguments. More...
 
class  RDKit::MorganFingerprint::MorganAtomEnv< OutputType >
 Class for holding the bit-id created from Morgan fingerprint environments and the additional data necessary extra outputs. More...
 
class  RDKit::MorganFingerprint::MorganEnvGenerator< OutputType >
 Class that generates atom environments for Morgan fingerprint. More...
 

Namespaces

 RDKit
 Std stuff.
 
 RDKit::MorganFingerprint
 

Functions

template<typename OutputType >
RDKIT_FINGERPRINTS_EXPORT FingerprintGenerator< OutputType > * RDKit::MorganFingerprint::getMorganGenerator (const unsigned int radius, const bool countSimulation=false, const bool includeChirality=false, const bool useBondTypes=true, const bool onlyNonzeroInvariants=false, AtomInvariantsGenerator *atomInvariantsGenerator=nullptr, BondInvariantsGenerator *bondInvariantsGenerator=nullptr, const std::uint32_t fpSize=2048, const std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, const bool ownsAtomInvGen=false, const bool ownsBondInvGen=false)
 Get a fingerprint generator for Morgan fingerprint. More...