10 #ifndef _RD_FINGERPRINTS_H_ 11 #define _RD_FINGERPRINTS_H_ 14 #include <boost/cstdint.hpp> 48 unsigned int minPath=1,
49 unsigned int maxPath=7,
50 unsigned int fpSize=2048,
51 unsigned int nBitsPerHash=2,
53 double tgtDensity=0.0,
54 unsigned int minSize=128,
55 bool branchedPaths=
true,
56 bool useBondOrder=
true,
57 std::vector<boost::uint32_t> *atomInvariants=0,
58 const std::vector<boost::uint32_t> *fromAtoms=0,
59 std::vector<std::vector<boost::uint32_t> > *atomBits=0
100 unsigned int layerFlags=0xFFFFFFFF,
101 unsigned int minPath=1,
unsigned int maxPath=7,
102 unsigned int fpSize=2048,
103 std::vector<unsigned int> *atomCounts=0,
105 bool branchedPaths=
true,
106 const std::vector<boost::uint32_t> *fromAtoms=0
137 unsigned int fpSize=2048,
138 std::vector<unsigned int> *atomCounts=0,
141 namespace Fingerprints {
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< boost::uint32_t > *fromAtoms=0)
Generates a topological (Daylight like) fingerprint for a molecule using a layer-based hashing algori...
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< boost::uint32_t > *atomInvariants=0, const std::vector< boost::uint32_t > *fromAtoms=0, std::vector< std::vector< boost::uint32_t > > *atomBits=0)
Generates a topological (Daylight like) fingerprint for a molecule using an alternate (faster) hashin...
const unsigned int maxFingerprintLayers
const unsigned int substructLayers
const std::string RDKFingerprintMolVersion
ROMol is a molecule class that is intended to have a fixed topology.
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...
Includes a bunch of functionality for handling Atom and Bond queries.
bool isAtomAromatic(const Atom *a)
class for representing a bond
bool isComplexQuery(const Bond *b)
const std::string LayeredFingerprintMolVersion
a class for bit vectors that are densely occupied
The class for representing atoms.