RDKit
Open-source cheminformatics and machine learning.
RDKit::RDKitFPUtils Namespace Reference

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)
 

Function Documentation

◆ buildDefaultRDKitFingerprintAtomInvariants()

RDKIT_FINGERPRINTS_EXPORT void RDKit::RDKitFPUtils::buildDefaultRDKitFingerprintAtomInvariants ( const ROMol mol,
std::vector< boost::uint32_t > &  lAtomInvariants 
)

◆ enumerateAllPaths()

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 
)

◆ generateBondHashes()

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 
)

◆ identifyQueryBonds()

RDKIT_FINGERPRINTS_EXPORT void RDKit::RDKitFPUtils::identifyQueryBonds ( const ROMol mol,
std::vector< const Bond *> &  bondCache,
std::vector< short > &  isQueryBond 
)