RDKit
Open-source cheminformatics and machine learning.
MorganFingerprints.h File Reference
#include <vector>
#include <map>
#include <DataStructs/SparseIntVect.h>
#include <DataStructs/ExplicitBitVect.h>
#include <boost/cstdint.hpp>

Go to the source code of this file.

Namespaces

namespace  RDKit
 

Includes a bunch of functionality for handling Atom and Bond queries.


namespace  RDKit::MorganFingerprints

Typedefs

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

Functions

SparseIntVect< boost::uint32_t > * RDKit::MorganFingerprints::getFingerprint (const ROMol &mol, unsigned int radius, std::vector< boost::uint32_t > *invariants=0, const std::vector< boost::uint32_t > *fromAtoms=0, bool useChirality=false, bool useBondTypes=true, bool onlyNonzeroInvariants=false, BitInfoMap *atomsSettingBits=0)
 returns the Morgan fingerprint for a molecule
SparseIntVect< boost::uint32_t > * RDKit::MorganFingerprints::getHashedFingerprint (const ROMol &mol, unsigned int radius, unsigned int nBits=2048, std::vector< boost::uint32_t > *invariants=0, const std::vector< boost::uint32_t > *fromAtoms=0, bool useChirality=false, bool useBondTypes=true, bool onlyNonzeroInvariants=false, BitInfoMap *atomsSettingBits=0)
 returns the Morgan fingerprint for a molecule
ExplicitBitVectRDKit::MorganFingerprints::getFingerprintAsBitVect (const ROMol &mol, unsigned int radius, unsigned int nBits, std::vector< boost::uint32_t > *invariants=0, const std::vector< boost::uint32_t > *fromAtoms=0, bool useChirality=false, bool useBondTypes=true, bool onlyNonzeroInvariants=false, BitInfoMap *atomsSettingBits=0)
 returns the Morgan fingerprint for a molecule as a bit vector
void RDKit::MorganFingerprints::getConnectivityInvariants (const ROMol &mol, std::vector< boost::uint32_t > &invars, bool includeRingMembership=true)
 returns the connectivity invariants for a molecule
void RDKit::MorganFingerprints::getFeatureInvariants (const ROMol &mol, std::vector< boost::uint32_t > &invars, std::vector< const ROMol * > *patterns=0)
 returns the feature invariants for a molecule

Variables

std::vector< std::string > RDKit::MorganFingerprints::defaultFeatureSmarts
const std::string RDKit::MorganFingerprints::morganFingerprintVersion = "1.0.0"
const std::string RDKit::MorganFingerprints::morganConnectivityInvariantVersion = "1.0.0"
const std::string RDKit::MorganFingerprints::morganFeatureInvariantVersion = "0.1.0"

Detailed Description

Definition in file MorganFingerprints.h.

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