MorganFingerprints.h File Reference

#include <RDGeneral/export.h>
#include <vector>
#include <map>
#include <DataStructs/SparseIntVect.h>
#include <DataStructs/ExplicitBitVect.h>
#include <cstdint>
#include <GraphMol/Fingerprints/FingerprintUtil.h>

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::MorganFingerprints

Typedefs
typedef std::map< std::uint32_t, std::vector< std::pair< std::uint32_t, std::uint32_t > > >	RDKit::MorganFingerprints::BitInfoMap

Functions
RDKIT_FINGERPRINTS_EXPORT SparseIntVect< std::uint32_t > *	RDKit::MorganFingerprints::getFingerprint (const ROMol &mol, unsigned int radius, std::vector< boost::uint32_t > *invariants=nullptr, const std::vector< boost::uint32_t > *fromAtoms=nullptr, bool useChirality=false, bool useBondTypes=true, bool useCounts=true, bool onlyNonzeroInvariants=false, BitInfoMap *atomsSettingBits=nullptr, bool includeRedundantEnvironments=false)
	returns the Morgan fingerprint for a molecule
RDKIT_FINGERPRINTS_EXPORT SparseIntVect< std::uint32_t > *	RDKit::MorganFingerprints::getHashedFingerprint (const ROMol &mol, unsigned int radius, unsigned int nBits=2048, std::vector< boost::uint32_t > *invariants=nullptr, const std::vector< boost::uint32_t > *fromAtoms=nullptr, bool useChirality=false, bool useBondTypes=true, bool onlyNonzeroInvariants=false, BitInfoMap *atomsSettingBits=nullptr, bool includeRedundantEnvironments=false)
	returns the Morgan fingerprint for a molecule
RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect *	RDKit::MorganFingerprints::getFingerprintAsBitVect (const ROMol &mol, unsigned int radius, unsigned int nBits, std::vector< std::uint32_t > *invariants=nullptr, const std::vector< std::uint32_t > *fromAtoms=nullptr, bool useChirality=false, bool useBondTypes=true, bool onlyNonzeroInvariants=false, BitInfoMap *atomsSettingBits=nullptr, bool includeRedundantEnvironments=false)
	returns the Morgan fingerprint for a molecule as a bit vector

Variables
const std::string	RDKit::MorganFingerprints::morganFingerprintVersion = "1.0.0"