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

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Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 
 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)