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RDKIT_CHEMTRANSFORMS_EXPORT ROMol * | RDKit::MolFragmenter::fragmentOnBonds (const ROMol &mol, const std::vector< unsigned int > &bondIndices, bool addDummies=true, const std::vector< std::pair< unsigned int, unsigned int > > *dummyLabels=0, const std::vector< Bond::BondType > *bondTypes=0, std::vector< unsigned int > *nCutsPerAtom=0) |
| Fragments a molecule by breaking a set of bonds. More...
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RDKIT_CHEMTRANSFORMS_EXPORT ROMol * | RDKit::MolFragmenter::fragmentOnBonds (const ROMol &mol, const std::vector< FragmenterBondType > &bondPatterns, const std::map< unsigned int, ROMOL_SPTR > *atomEnvirons=0, std::vector< unsigned int > *nCutsPerAtom=0) |
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RDKIT_CHEMTRANSFORMS_EXPORT void | RDKit::MolFragmenter::fragmentOnSomeBonds (const ROMol &mol, const std::vector< unsigned int > &bondIndices, std::vector< ROMOL_SPTR > &resMols, unsigned int maxToCut=1, bool addDummies=true, const std::vector< std::pair< unsigned int, unsigned int > > *dummyLabels=0, const std::vector< Bond::BondType > *bondTypes=0, std::vector< std::vector< unsigned int > > *nCutsPerAtom=0) |
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RDKIT_CHEMTRANSFORMS_EXPORT ROMol * | RDKit::MolFragmenter::fragmentOnBRICSBonds (const ROMol &mol) |
| Fragments a molecule by breaking all BRICS bonds. More...
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RDKIT_CHEMTRANSFORMS_EXPORT void | RDKit::MolFragmenter::constructFragmenterAtomTypes (std::istream *inStream, std::map< unsigned int, std::string > &defs, const std::string &comment="//", bool validate=true, std::map< unsigned int, ROMOL_SPTR > *environs=0) |
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RDKIT_CHEMTRANSFORMS_EXPORT void | RDKit::MolFragmenter::constructFragmenterAtomTypes (const std::string &str, std::map< unsigned int, std::string > &defs, const std::string &comment="//", bool validate=true, std::map< unsigned int, ROMOL_SPTR > *environs=0) |
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RDKIT_CHEMTRANSFORMS_EXPORT void | RDKit::MolFragmenter::constructBRICSAtomTypes (std::map< unsigned int, std::string > &defs, std::map< unsigned int, ROMOL_SPTR > *environs=0) |
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RDKIT_CHEMTRANSFORMS_EXPORT void | RDKit::MolFragmenter::constructFragmenterBondTypes (std::istream *inStream, const std::map< unsigned int, std::string > &atomTypes, std::vector< FragmenterBondType > &defs, const std::string &comment="//", bool validate=true, bool labelByConnector=true) |
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RDKIT_CHEMTRANSFORMS_EXPORT void | RDKit::MolFragmenter::constructFragmenterBondTypes (const std::string &str, const std::map< unsigned int, std::string > &atomTypes, std::vector< FragmenterBondType > &defs, const std::string &comment="//", bool validate=true, bool labelByConnector=true) |
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RDKIT_CHEMTRANSFORMS_EXPORT void | RDKit::MolFragmenter::constructBRICSBondTypes (std::vector< FragmenterBondType > &defs) |
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