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RDKit
Open-source cheminformatics and machine learning.
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Go to the source code of this file.
Classes | |
struct | RDKit::MolFragmenter::FragmenterBondType |
struct | RDKit::MolzipParams |
Namespaces | |
namespace | RDKit |
Std stuff. | |
namespace | RDKit::MolFragmenter |
Enumerations | |
enum class | RDKit::MolzipLabel { RDKit::AtomMapNumber , RDKit::Isotope , RDKit::FragmentOnBonds , RDKit::AtomType , RDKit::AtomProperty } |
Functions | |
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=nullptr, const std::vector< Bond::BondType > *bondTypes=nullptr, std::vector< unsigned int > *nCutsPerAtom=nullptr) |
Fragments a molecule by breaking a set of bonds. More... | |
RDKIT_CHEMTRANSFORMS_EXPORT ROMol * | RDKit::MolFragmenter::fragmentOnBonds (const ROMol &mol, const std::vector< FragmenterBondType > &bondPatterns, const std::map< unsigned int, ROMOL_SPTR > *atomEnvirons=nullptr, std::vector< unsigned int > *nCutsPerAtom=nullptr) |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
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=nullptr, const std::vector< Bond::BondType > *bondTypes=nullptr, std::vector< std::vector< unsigned int > > *nCutsPerAtom=nullptr) |
RDKIT_CHEMTRANSFORMS_EXPORT ROMol * | RDKit::MolFragmenter::fragmentOnBRICSBonds (const ROMol &mol) |
Fragments a molecule by breaking all BRICS bonds. More... | |
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=nullptr) |
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=nullptr) |
RDKIT_CHEMTRANSFORMS_EXPORT void | RDKit::MolFragmenter::constructBRICSAtomTypes (std::map< unsigned int, std::string > &defs, std::map< unsigned int, ROMOL_SPTR > *environs=nullptr) |
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) |
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) |
RDKIT_CHEMTRANSFORMS_EXPORT void | RDKit::MolFragmenter::constructBRICSBondTypes (std::vector< FragmenterBondType > &defs) |
RDKIT_CHEMTRANSFORMS_EXPORT std::unique_ptr< ROMol > | RDKit::molzip (const ROMol &a, const ROMol &b, const MolzipParams ¶ms=MolzipParams()) |
RDKIT_CHEMTRANSFORMS_EXPORT std::unique_ptr< ROMol > | RDKit::molzip (const ROMol &a, const MolzipParams ¶ms=MolzipParams()) |