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RDKit
Open-source cheminformatics and machine learning.
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Classes | |
struct | ClusNode |
Functions | |
RDKIT_RASCALMCES_EXPORT double | tier1Sim (const RDKit::ROMol &mol1, const RDKit::ROMol &mol2, std::map< int, std::vector< std::pair< int, int > > > °Seqs1, std::map< int, std::vector< std::pair< int, int > > > °Seqs2) |
RDKIT_RASCALMCES_EXPORT double | tier2Sim (const ROMol &mol1, const ROMol &mol2, const std::map< int, std::vector< std::pair< int, int > > > °Seqs1, const std::map< int, std::vector< std::pair< int, int > > > °Seqs2, const std::vector< unsigned int > &bondLabels1, const std::vector< unsigned int > &bondLabels2) |
RDKIT_RASCALMCES_EXPORT void | getBondLabels (const RDKit::ROMol &mol1, const RDKit::ROMol &mol2, const RascalOptions &opts, std::vector< unsigned int > &bondLabels1, std::vector< unsigned int > &bondLabels2) |
std::vector< std::vector< ClusNode > > | buildProximityGraph (const std::vector< std::shared_ptr< ROMol > > &mols, const RascalClusterOptions &clusOpts) |
RDKIT_RASCALMCES_EXPORT bool | resultCompare (const RascalResult &res1, const RascalResult &res2) |
RDKIT_RASCALMCES_EXPORT void | extractClique (const std::vector< unsigned int > &clique, const std::vector< std::pair< int, int > > &vtxPairs, bool swapped, std::vector< std::pair< int, int > > &bondMatches) |
RDKIT_RASCALMCES_EXPORT void | cleanSmarts (std::string &smarts, const std::string &equivalentAtoms) |
RDKIT_RASCALMCES_EXPORT void | printBondMatches (const RascalResult &res, std::ostream &os) |
RDKIT_RASCALMCES_EXPORT void | printAtomMatches (const RascalResult &res, std::ostream &os) |
RDKIT_RASCALMCES_EXPORT void | printScores (const RascalResult &res, std::ostream &os) |
RDKIT_RASCALMCES_EXPORT double | johnsonSimilarity (const std::vector< std::pair< int, int > > &bondMatches, const std::vector< std::pair< int, int > > &atomMatches, const RDKit::ROMol &mol1, const RDKit::ROMol &mol2) |
std::vector< std::vector< ClusNode > > RDKit::RascalMCES::details::buildProximityGraph | ( | const std::vector< std::shared_ptr< ROMol > > & | mols, |
const RascalClusterOptions & | clusOpts ) |
RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::cleanSmarts | ( | std::string & | smarts, |
const std::string & | equivalentAtoms ) |
RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::extractClique | ( | const std::vector< unsigned int > & | clique, |
const std::vector< std::pair< int, int > > & | vtxPairs, | ||
bool | swapped, | ||
std::vector< std::pair< int, int > > & | bondMatches ) |
RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::getBondLabels | ( | const RDKit::ROMol & | mol1, |
const RDKit::ROMol & | mol2, | ||
const RascalOptions & | opts, | ||
std::vector< unsigned int > & | bondLabels1, | ||
std::vector< unsigned int > & | bondLabels2 ) |
RDKIT_RASCALMCES_EXPORT double RDKit::RascalMCES::details::johnsonSimilarity | ( | const std::vector< std::pair< int, int > > & | bondMatches, |
const std::vector< std::pair< int, int > > & | atomMatches, | ||
const RDKit::ROMol & | mol1, | ||
const RDKit::ROMol & | mol2 ) |
RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::printAtomMatches | ( | const RascalResult & | res, |
std::ostream & | os ) |
RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::printBondMatches | ( | const RascalResult & | res, |
std::ostream & | os ) |
RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::printScores | ( | const RascalResult & | res, |
std::ostream & | os ) |
RDKIT_RASCALMCES_EXPORT bool RDKit::RascalMCES::details::resultCompare | ( | const RascalResult & | res1, |
const RascalResult & | res2 ) |
RDKIT_RASCALMCES_EXPORT double RDKit::RascalMCES::details::tier1Sim | ( | const RDKit::ROMol & | mol1, |
const RDKit::ROMol & | mol2, | ||
std::map< int, std::vector< std::pair< int, int > > > & | degSeqs1, | ||
std::map< int, std::vector< std::pair< int, int > > > & | degSeqs2 ) |
RDKIT_RASCALMCES_EXPORT double RDKit::RascalMCES::details::tier2Sim | ( | const ROMol & | mol1, |
const ROMol & | mol2, | ||
const std::map< int, std::vector< std::pair< int, int > > > & | degSeqs1, | ||
const std::map< int, std::vector< std::pair< int, int > > > & | degSeqs2, | ||
const std::vector< unsigned int > & | bondLabels1, | ||
const std::vector< unsigned int > & | bondLabels2 ) |