41#ifndef __RD_MORGANFPS_H__
42#define __RD_MORGANFPS_H__
53namespace MorganFingerprints {
54typedef std::map<std::uint32_t,
55 std::vector<std::pair<std::uint32_t, std::uint32_t>>>
106 const ROMol &mol,
unsigned int radius,
107 std::vector<boost::uint32_t> *invariants =
nullptr,
108 const std::vector<boost::uint32_t> *fromAtoms =
nullptr,
109 bool useChirality =
false,
bool useBondTypes =
true,
bool useCounts =
true,
110 bool onlyNonzeroInvariants =
false,
BitInfoMap *atomsSettingBits =
nullptr,
111 bool includeRedundantEnvironments =
false);
158 const ROMol &mol,
unsigned int radius,
unsigned int nBits = 2048,
159 std::vector<boost::uint32_t> *invariants =
nullptr,
160 const std::vector<boost::uint32_t> *fromAtoms =
nullptr,
161 bool useChirality =
false,
bool useBondTypes =
true,
162 bool onlyNonzeroInvariants =
false,
BitInfoMap *atomsSettingBits =
nullptr,
163 bool includeRedundantEnvironments =
false);
200 const ROMol &mol,
unsigned int radius,
unsigned int nBits,
201 std::vector<std::uint32_t> *invariants =
nullptr,
202 const std::vector<std::uint32_t> *fromAtoms =
nullptr,
203 bool useChirality =
false,
bool useBondTypes =
true,
204 bool onlyNonzeroInvariants =
false,
BitInfoMap *atomsSettingBits =
nullptr,
205 bool includeRedundantEnvironments =
false);
a class for bit vectors that are densely occupied
a class for efficiently storing sparse vectors of ints
#define RDKIT_FINGERPRINTS_EXPORT
std::map< std::uint32_t, std::vector< std::pair< std::uint32_t, std::uint32_t > > > BitInfoMap
RDKIT_FINGERPRINTS_EXPORT SparseIntVect< std::uint32_t > * 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 ExplicitBitVect * 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
const std::string morganFingerprintVersion
RDKIT_FINGERPRINTS_EXPORT SparseIntVect< std::uint32_t > * 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