Open-source cheminformatics and machine learning.
ReactionRunner.h File Reference

Go to the source code of this file.


 Std stuff.


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)