41 #ifndef __RD_MORGANFPS_H__ 42 #define __RD_MORGANFPS_H__ 48 #include <boost/cstdint.hpp> 53 namespace MorganFingerprints {
54 typedef std::map<boost::uint32_t,
55 std::vector<std::pair<boost::uint32_t, boost::uint32_t>>>
104 const ROMol &mol,
unsigned int radius,
105 std::vector<boost::uint32_t> *invariants = 0,
106 const std::vector<boost::uint32_t> *fromAtoms = 0,
107 bool useChirality =
false,
bool useBondTypes =
true,
bool useCounts =
true,
108 bool onlyNonzeroInvariants =
false,
BitInfoMap *atomsSettingBits = 0);
153 const ROMol &mol,
unsigned int radius,
unsigned int nBits = 2048,
154 std::vector<boost::uint32_t> *invariants = 0,
155 const std::vector<boost::uint32_t> *fromAtoms = 0,
156 bool useChirality =
false,
bool useBondTypes =
true,
157 bool onlyNonzeroInvariants =
false,
BitInfoMap *atomsSettingBits = 0);
192 const ROMol &mol,
unsigned int radius,
unsigned int nBits,
193 std::vector<boost::uint32_t> *invariants = 0,
194 const std::vector<boost::uint32_t> *fromAtoms = 0,
195 bool useChirality =
false,
bool useBondTypes =
true,
196 bool onlyNonzeroInvariants =
false,
BitInfoMap *atomsSettingBits = 0);
const std::string morganFingerprintVersion
std::map< boost::uint32_t, std::vector< std::pair< boost::uint32_t, boost::uint32_t > > > BitInfoMap
RDKIT_FINGERPRINTS_EXPORT SparseIntVect< boost::uint32_t > * 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 useCounts=true, bool onlyNonzeroInvariants=false, BitInfoMap *atomsSettingBits=0)
returns the Morgan fingerprint for a molecule
#define RDKIT_FINGERPRINTS_EXPORT
RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect * 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
RDKIT_FINGERPRINTS_EXPORT SparseIntVect< boost::uint32_t > * 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
a class for efficiently storing sparse vectors of ints
a class for bit vectors that are densely occupied