ReactionRunner.h File Reference

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

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::ReactionRunnerUtils

Functions
RDKIT_CHEMREACTIONS_EXPORT std::vector< MOL_SPTR_VECT >	RDKit::run_Reactants (const ChemicalReaction &rxn, const MOL_SPTR_VECT &reactants, unsigned int maxProducts=1000)
	Runs the reaction on a set of reactants.
RDKIT_CHEMREACTIONS_EXPORT 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.
RDKIT_CHEMREACTIONS_EXPORT bool	RDKit::run_Reactant (const ChemicalReaction &rxn, RWMol &reactant, bool removeUnmatchedAtoms=true)
RDKIT_CHEMREACTIONS_EXPORT ROMol *	RDKit::reduceProductToSideChains (const ROMOL_SPTR &product, bool addDummyAtoms=true)
RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT	RDKit::ReactionRunnerUtils::generateOneProductSet (const ChemicalReaction &rxn, const MOL_SPTR_VECT &reactants, const std::vector< MatchVectType > &reactantsMatch)
RDKIT_CHEMREACTIONS_EXPORT RWMOL_SPTR	RDKit::ReactionRunnerUtils::convertTemplateToMol (const ROMOL_SPTR prodTemplateSptr)