#include <vector>
#include <boost/cstdint.hpp>
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ExplicitBitVect * | RDKit::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) hashing algorithm. More...
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ExplicitBitVect * | RDKit::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 algorithm. More...
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ExplicitBitVect * | RDKit::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. More...
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bool | RDKit::Fingerprints::detail::isComplexQuery (const Bond *b) |
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bool | RDKit::Fingerprints::detail::isComplexQuery (const Atom *a) |
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bool | RDKit::Fingerprints::detail::isAtomAromatic (const Atom *a) |
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