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
	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
namespace	RDKit
	Std stuff.
namespace	RDKit::MorganFingerprint

Functions
template<typename OutputType>
RDKIT_FINGERPRINTS_EXPORT FingerprintGenerator< OutputType > *	RDKit::MorganFingerprint::getMorganGenerator (unsigned int radius, bool countSimulation, bool includeChirality, bool useBondTypes, bool onlyNonzeroInvariants, bool includeRedundantEnvironments, AtomInvariantsGenerator *atomInvariantsGenerator=nullptr, BondInvariantsGenerator *bondInvariantsGenerator=nullptr, std::uint32_t fpSize=2048, std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, bool ownsAtomInvGen=false, bool ownsBondInvGen=false)
	Get a fingerprint generator for Morgan fingerprint.
template<typename OutputType>
RDKIT_FINGERPRINTS_EXPORT FingerprintGenerator< OutputType > *	RDKit::MorganFingerprint::getMorganGenerator (const MorganArguments &args, AtomInvariantsGenerator *atomInvariantsGenerator=nullptr, BondInvariantsGenerator *bondInvariantsGenerator=nullptr, bool ownsAtomInvGen=false, bool ownsBondInvGen=false)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
template<typename OutputType>
FingerprintGenerator< OutputType > *	RDKit::MorganFingerprint::getMorganGenerator (unsigned int radius, bool countSimulation=false, bool includeChirality=false, bool useBondTypes=true, bool onlyNonzeroInvariants=false, AtomInvariantsGenerator *atomInvariantsGenerator=nullptr, BondInvariantsGenerator *bondInvariantsGenerator=nullptr, std::uint32_t fpSize=2048, std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, bool ownsAtomInvGen=false, bool ownsBondInvGen=false)
	Get a fingerprint generator for Morgan fingerprint.