33 #ifndef RD_REACTION_RUNNER_H 34 #define RD_REACTION_RUNNER_H 56 std::vector<MOL_SPTR_VECT>
run_Reactants(
const ChemicalReaction& rxn,
74 std::vector<MOL_SPTR_VECT>
run_Reactant(
const ChemicalReaction& rxn,
76 unsigned int reactantIdx);
94 bool addDummyAtoms =
true);
96 namespace ReactionRunnerUtils {
99 const std::vector<MatchVectType> &reactantsMatch);
RWMOL_SPTR convertTemplateToMol(const ROMOL_SPTR prodTemplateSptr)
Defines the primary molecule class ROMol as well as associated typedefs.
This is a class for storing and applying general chemical reactions.
std::vector< boost::shared_ptr< ROMol > > MOL_SPTR_VECT
ROMol * reduceProductToSideChains(const ROMOL_SPTR &product, bool addDummyAtoms=true)
Reduce the product generated by run_Reactants or run_Reactant to.
boost::shared_ptr< ROMol > ROMOL_SPTR
Includes a bunch of functionality for handling Atom and Bond queries.
std::vector< MOL_SPTR_VECT > run_Reactants(const ChemicalReaction &rxn, const MOL_SPTR_VECT &reactants)
Runs the reaction on a set of reactants.
boost::shared_ptr< RWMol > RWMOL_SPTR
std::vector< MOL_SPTR_VECT > run_Reactant(const ChemicalReaction &rxn, const ROMOL_SPTR &reactant, unsigned int reactantIdx)
Runs a single reactant against a single reactant template.
MOL_SPTR_VECT generateOneProductSet(const ChemicalReaction &rxn, const MOL_SPTR_VECT &reactants, const std::vector< MatchVectType > &reactantsMatch)