11 #ifndef RD_FINGERPRINTS_H
12 #define RD_FINGERPRINTS_H
55 const ROMol &mol,
unsigned int minPath = 1,
unsigned int maxPath = 7,
56 unsigned int fpSize = 2048,
unsigned int nBitsPerHash = 2,
57 bool useHs =
true,
double tgtDensity = 0.0,
unsigned int minSize = 128,
58 bool branchedPaths =
true,
bool useBondOrder =
true,
59 std::vector<std::uint32_t> *atomInvariants =
nullptr,
60 const std::vector<std::uint32_t> *fromAtoms =
nullptr,
61 std::vector<std::vector<std::uint32_t>> *atomBits =
nullptr,
62 std::map<std::uint32_t, std::vector<std::vector<int>>> *bitInfo =
nullptr);
107 const ROMol &mol,
unsigned int layerFlags = 0xFFFFFFFF,
108 unsigned int minPath = 1,
unsigned int maxPath = 7,
109 unsigned int fpSize = 2048, std::vector<unsigned int> *atomCounts =
nullptr,
111 const std::vector<std::uint32_t> *fromAtoms =
nullptr);
146 const ROMol &mol,
unsigned int fpSize = 2048,
147 std::vector<unsigned int> *atomCounts =
nullptr,
148 ExplicitBitVect *setOnlyBits =
nullptr,
bool tautomericFingerprint =
false);
152 const MolBundle &bundle,
unsigned int fpSize = 2048,
153 ExplicitBitVect *setOnlyBits =
nullptr,
bool tautomericFingerprint =
false);
157 const ROMol &mol,
unsigned int minPath = 1,
unsigned int maxPath = 7,
158 bool useHs =
true,
bool branchedPaths =
true,
bool useBondOrder =
true,
159 std::vector<std::uint32_t> *atomInvariants =
nullptr,
160 const std::vector<std::uint32_t> *fromAtoms =
nullptr,
161 std::vector<std::vector<boost::uint64_t>> *atomBits =
nullptr,
162 std::map<boost::uint64_t, std::vector<std::vector<int>>> *bitInfo =
a class for bit vectors that are densely occupied
MolBundle contains a collection of related ROMols.
a class for efficiently storing sparse vectors of ints
#define RDKIT_FINGERPRINTS_EXPORT
RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect * LayeredFingerprintMol(const ROMol &mol, unsigned int layerFlags=0xFFFFFFFF, unsigned int minPath=1, unsigned int maxPath=7, unsigned int fpSize=2048, std::vector< unsigned int > *atomCounts=nullptr, ExplicitBitVect *setOnlyBits=nullptr, bool branchedPaths=true, const std::vector< std::uint32_t > *fromAtoms=nullptr)
Generates a topological (Daylight like) fingerprint for a molecule using a layer-based hashing algori...
const std::string RDKFingerprintMolVersion
RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect * PatternFingerprintMol(const ROMol &mol, unsigned int fpSize=2048, std::vector< unsigned int > *atomCounts=nullptr, ExplicitBitVect *setOnlyBits=nullptr, bool tautomericFingerprint=false)
Generates a topological fingerprint for a molecule using a series of pre-defined structural patterns.
const unsigned int maxFingerprintLayers
const std::string LayeredFingerprintMolVersion
const std::string PatternFingerprintMolVersion
RDKIT_FINGERPRINTS_EXPORT SparseIntVect< boost::uint64_t > * getUnfoldedRDKFingerprintMol(const ROMol &mol, unsigned int minPath=1, unsigned int maxPath=7, bool useHs=true, bool branchedPaths=true, bool useBondOrder=true, std::vector< std::uint32_t > *atomInvariants=nullptr, const std::vector< std::uint32_t > *fromAtoms=nullptr, std::vector< std::vector< boost::uint64_t >> *atomBits=nullptr, std::map< boost::uint64_t, std::vector< std::vector< int >>> *bitInfo=nullptr)
RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect * RDKFingerprintMol(const ROMol &mol, unsigned int minPath=1, unsigned int maxPath=7, unsigned int fpSize=2048, unsigned int nBitsPerHash=2, bool useHs=true, double tgtDensity=0.0, unsigned int minSize=128, bool branchedPaths=true, bool useBondOrder=true, std::vector< std::uint32_t > *atomInvariants=nullptr, const std::vector< std::uint32_t > *fromAtoms=nullptr, std::vector< std::vector< std::uint32_t >> *atomBits=nullptr, std::map< std::uint32_t, std::vector< std::vector< int >>> *bitInfo=nullptr)
Generates a topological (Daylight like) fingerprint for a molecule using an alternate (faster) hashin...
const unsigned int substructLayers