ReactionRunner.h
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#ifndef RD_REACTION_RUNNER_H
#define RD_REACTION_RUNNER_H
#include <GraphMol/ChemReactions/Reaction.h>
#include <GraphMol/ROMol.h>
namespace RDKit{
//! Runs the reaction on a set of reactants
/*!
\param rxn: the template reaction we are interested
\param reactants: the reactants to be used. The length of this must be equal to
rxn->getNumReactantTemplates()
Caution: The order of the reactant templates determines the order of the reactants!
\return a vector of vectors of products. Each subvector will be
rxn->getNumProductTemplates() long.
We return a vector of vectors of products because each individual template may
map multiple times onto its reactant. This leads to multiple possible result
sets.
*/
std::vector<MOL_SPTR_VECT> run_Reactants(const ChemicalReaction& rxn, const MOL_SPTR_VECT& reactants);
} // end of RDKit namespace
#endif
ROMol.h
Defines the primary molecule class ROMol as well as associated typedefs.
RDKit::MOL_SPTR_VECT
std::vector< boost::shared_ptr< ROMol > > MOL_SPTR_VECT
Definition: FragCatParams.h:20
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
RDKit::run_Reactants
std::vector< MOL_SPTR_VECT > run_Reactants(const ChemicalReaction &rxn, const MOL_SPTR_VECT &reactants)
Runs the reaction on a set of reactants.
Reaction.h