ReactionRunner.h File Reference

#include <GraphMol/ChemReactions/Reaction.h>
#include <GraphMol/ROMol.h>

Go to the source code of this file.

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)