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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef _RD_FINGERPRINTS_H_
12 #define _RD_FINGERPRINTS_H_
54 const ROMol &mol,
unsigned int minPath = 1,
unsigned int maxPath = 7,
55 unsigned int fpSize = 2048,
unsigned int nBitsPerHash = 2,
56 bool useHs =
true,
double tgtDensity = 0.0,
unsigned int minSize = 128,
57 bool branchedPaths =
true,
bool useBondOrder =
true,
58 std::vector<std::uint32_t> *atomInvariants = 0,
59 const std::vector<std::uint32_t> *fromAtoms = 0,
60 std::vector<std::vector<std::uint32_t>> *atomBits = 0,
61 std::map<std::uint32_t, std::vector<std::vector<int>>> *bitInfo = 0);
106 const ROMol &mol,
unsigned int layerFlags = 0xFFFFFFFF,
107 unsigned int minPath = 1,
unsigned int maxPath = 7,
108 unsigned int fpSize = 2048, std::vector<unsigned int> *atomCounts = 0,
110 const std::vector<std::uint32_t> *fromAtoms = 0);
145 const ROMol &mol,
unsigned int fpSize = 2048,
146 std::vector<unsigned int> *atomCounts = 0,
151 const ROMol &mol,
unsigned int minPath = 1,
unsigned int maxPath = 7,
152 bool useHs =
true,
bool branchedPaths =
true,
bool useBondOrder =
true,
153 std::vector<std::uint32_t> *atomInvariants = 0,
154 const std::vector<std::uint32_t> *fromAtoms = 0,
155 std::vector<std::vector<boost::uint64_t>> *atomBits = 0,
156 std::map<boost::uint64_t, std::vector<std::vector<int>>> *bitInfo = 0);
const unsigned int substructLayers
const std::string RDKFingerprintMolVersion
const unsigned int maxFingerprintLayers
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=0, const std::vector< std::uint32_t > *fromAtoms=0, std::vector< std::vector< std::uint32_t >> *atomBits=0, std::map< std::uint32_t, std::vector< std::vector< int >>> *bitInfo=0)
Generates a topological (Daylight like) fingerprint for a molecule using an alternate (faster) hashin...
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=0, ExplicitBitVect *setOnlyBits=0, bool branchedPaths=true, const std::vector< std::uint32_t > *fromAtoms=0)
Generates a topological (Daylight like) fingerprint for a molecule using a layer-based hashing algori...
RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect * PatternFingerprintMol(const ROMol &mol, unsigned int fpSize=2048, std::vector< unsigned int > *atomCounts=0, ExplicitBitVect *setOnlyBits=0)
Generates a topological fingerprint for a molecule using a series of pre-defined structural patterns.
#define RDKIT_FINGERPRINTS_EXPORT
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=0, const std::vector< std::uint32_t > *fromAtoms=0, std::vector< std::vector< boost::uint64_t >> *atomBits=0, std::map< boost::uint64_t, std::vector< std::vector< int >>> *bitInfo=0)
const std::string LayeredFingerprintMolVersion
a class for efficiently storing sparse vectors of ints
a class for bit vectors that are densely occupied