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ROMol * | RDKit::deleteSubstructs (const ROMol &mol, const ROMol &query, bool onlyFrags=false) |
| Returns a copy of an ROMol with the atoms and bonds that match a pattern removed. More...
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std::vector< ROMOL_SPTR > | RDKit::replaceSubstructs (const ROMol &mol, const ROMol &query, const ROMol &replacement, bool replaceAll=false, unsigned int replacementConnectionPoint=0) |
| Returns a list of copies of an ROMol with the atoms and bonds that match a pattern replaced with the atoms contained in another molecule. More...
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ROMol * | RDKit::replaceSidechains (const ROMol &mol, const ROMol &coreQuery) |
| Returns a copy of an ROMol with the atoms and bonds that don't fall within a substructure match removed. More...
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ROMol * | RDKit::replaceCore (const ROMol &mol, const ROMol &coreQuery, bool replaceDummies=true, bool labelByIndex=false, bool requireDummyMatch=false) |
| Returns a copy of an ROMol with the atoms and bonds that do fall within a substructure match removed. More...
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ROMol * | RDKit::MurckoDecompose (const ROMol &mol) |
| Carries out a Murcko decomposition on the molecule provided. More...
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ROMol * | RDKit::combineMols (const ROMol &mol1, const ROMol &mol2, RDGeom::Point3D offset=RDGeom::Point3D(0, 0, 0)) |
| Combined two molecules to create a new one. More...
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void | RDKit::addRecursiveQueries (ROMol &mol, const std::map< std::string, ROMOL_SPTR > &queries, std::string propName, std::vector< std::pair< unsigned int, std::string > > *reactantLabels=NULL) |
| Adds named recursive queries to a molecule's atoms based on atom labels. More...
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void | RDKit::parseQueryDefFile (std::string filename, std::map< std::string, ROMOL_SPTR > &queryDefs, bool standardize=true, std::string delimiter="\t", std::string comment="//", unsigned int nameColumn=0, unsigned int smartsColumn=1) |
| parses a query definition file and sets up a set of definitions suitable for use by addRecursiveQueries() More...
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void | RDKit::parseQueryDefFile (std::istream *inStream, std::map< std::string, ROMOL_SPTR > &queryDefs, bool standardize=true, std::string delimiter="\t", std::string comment="//", unsigned int nameColumn=0, unsigned int smartsColumn=1) |
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void | RDKit::parseQueryDefText (const std::string &queryDefText, std::map< std::string, ROMOL_SPTR > &queryDefs, bool standardize=true, std::string delimiter="\t", std::string comment="//", unsigned int nameColumn=0, unsigned int smartsColumn=1) |
| equivalent to parseQueryDefFile() but the query definitions are explicitly passed in More...
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