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bool | RDKit::isMoleculeReactantOfReaction (const ChemicalReaction &rxn, const ROMol &mol, unsigned int &which) |
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bool | RDKit::isMoleculeReactantOfReaction (const ChemicalReaction &rxn, const ROMol &mol) |
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bool | RDKit::isMoleculeProductOfReaction (const ChemicalReaction &rxn, const ROMol &mol, unsigned int &which) |
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bool | RDKit::isMoleculeProductOfReaction (const ChemicalReaction &rxn, const ROMol &mol) |
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bool | RDKit::isMoleculeAgentOfReaction (const ChemicalReaction &rxn, const ROMol &mol, unsigned int &which) |
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bool | RDKit::isMoleculeAgentOfReaction (const ChemicalReaction &rxn, const ROMol &mol) |
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VECT_INT_VECT | RDKit::getReactingAtoms (const ChemicalReaction &rxn, bool mappedAtomsOnly=false) |
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void | RDKit::addRecursiveQueriesToReaction (ChemicalReaction &rxn, const std::map< std::string, ROMOL_SPTR > &queries, std::string propName, std::vector< std::vector< std::pair< unsigned int, std::string > > > *reactantLabels=NULL) |
| add the recursive queries to the reactants of a reaction More...
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void | RDDepict::compute2DCoordsForReaction (RDKit::ChemicalReaction &rxn, double spacing=2.0, bool updateProps=true, bool canonOrient=false, unsigned int nFlipsPerSample=0, unsigned int nSamples=0, int sampleSeed=0, bool permuteDeg4Nodes=false) |
| Generate 2D coordinates (a depiction) for a reaction. More...
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