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RDKit
Open-source cheminformatics and machine learning.
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Namespaces | |
RDKit | |
Std stuff. | |
RDKit::ReactionRunnerUtils | |
Functions | |
std::vector< MOL_SPTR_VECT > | RDKit::run_Reactants (const ChemicalReaction &rxn, const MOL_SPTR_VECT &reactants) |
Runs the reaction on a set of reactants. More... | |
std::vector< MOL_SPTR_VECT > | RDKit::run_Reactant (const ChemicalReaction &rxn, const ROMOL_SPTR &reactant, unsigned int reactantIdx) |
Runs a single reactant against a single reactant template. More... | |
ROMol * | RDKit::reduceProductToSideChains (const ROMOL_SPTR &product, bool addDummyAtoms=true) |
Reduce the product generated by run_Reactants or run_Reactant to. More... | |
MOL_SPTR_VECT | RDKit::ReactionRunnerUtils::generateOneProductSet (const ChemicalReaction &rxn, const MOL_SPTR_VECT &reactants, const std::vector< MatchVectType > &reactantsMatch) |
RWMOL_SPTR | RDKit::ReactionRunnerUtils::convertTemplateToMol (const ROMOL_SPTR prodTemplateSptr) |