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RDKit
Open-source cheminformatics and machine learning.
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Functions | |
RDKIT_FINGERPRINTS_EXPORT void | buildDefaultRDKitFingerprintAtomInvariants (const ROMol &mol, std::vector< boost::uint32_t > &lAtomInvariants) |
RDKIT_FINGERPRINTS_EXPORT void | enumerateAllPaths (const ROMol &mol, std::map< int, std::list< std::vector< int >>> &allPaths, const std::vector< boost::uint32_t > *fromAtoms, bool branchedPaths, bool useHs, unsigned int minPath, unsigned int maxPath) |
RDKIT_FINGERPRINTS_EXPORT void | identifyQueryBonds (const ROMol &mol, std::vector< const Bond *> &bondCache, std::vector< short > &isQueryBond) |
RDKIT_FINGERPRINTS_EXPORT std::vector< unsigned int > | generateBondHashes (const ROMol &mol, boost::dynamic_bitset<> &atomsInPath, const std::vector< const Bond *> &bondCache, const std::vector< short > &isQueryBond, const std::vector< int > &path, bool useBondOrder, const std::vector< boost::uint32_t > *atomInvariants) |
RDKIT_FINGERPRINTS_EXPORT void RDKit::RDKitFPUtils::buildDefaultRDKitFingerprintAtomInvariants | ( | const ROMol & | mol, |
std::vector< boost::uint32_t > & | lAtomInvariants | ||
) |
RDKIT_FINGERPRINTS_EXPORT void RDKit::RDKitFPUtils::enumerateAllPaths | ( | const ROMol & | mol, |
std::map< int, std::list< std::vector< int >>> & | allPaths, | ||
const std::vector< boost::uint32_t > * | fromAtoms, | ||
bool | branchedPaths, | ||
bool | useHs, | ||
unsigned int | minPath, | ||
unsigned int | maxPath | ||
) |
RDKIT_FINGERPRINTS_EXPORT std::vector<unsigned int> RDKit::RDKitFPUtils::generateBondHashes | ( | const ROMol & | mol, |
boost::dynamic_bitset<> & | atomsInPath, | ||
const std::vector< const Bond *> & | bondCache, | ||
const std::vector< short > & | isQueryBond, | ||
const std::vector< int > & | path, | ||
bool | useBondOrder, | ||
const std::vector< boost::uint32_t > * | atomInvariants | ||
) |
RDKIT_FINGERPRINTS_EXPORT void RDKit::RDKitFPUtils::identifyQueryBonds | ( | const ROMol & | mol, |
std::vector< const Bond *> & | bondCache, | ||
std::vector< short > & | isQueryBond | ||
) |