34 #ifndef RD_REACTION_RUNNER_H 35 #define RD_REACTION_RUNNER_H 60 unsigned int maxProducts=1000);
79 unsigned int reactantIdx);
97 bool addDummyAtoms =
true);
99 namespace ReactionRunnerUtils {
102 const std::vector<MatchVectType> &reactantsMatch);
RDKIT_CHEMREACTIONS_EXPORT std::vector< MOL_SPTR_VECT > 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 ROMol * reduceProductToSideChains(const ROMOL_SPTR &product, bool addDummyAtoms=true)
Reduce the product generated by run_Reactants or run_Reactant to.
RDKIT_CHEMREACTIONS_EXPORT 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.
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
boost::shared_ptr< ROMol > ROMOL_SPTR
boost::shared_ptr< RWMol > RWMOL_SPTR
#define RDKIT_CHEMREACTIONS_EXPORT
RDKIT_CHEMREACTIONS_EXPORT RWMOL_SPTR convertTemplateToMol(const ROMOL_SPTR prodTemplateSptr)
RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT generateOneProductSet(const ChemicalReaction &rxn, const MOL_SPTR_VECT &reactants, const std::vector< MatchVectType > &reactantsMatch)