ReactionRunner.h

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#include <RDGeneral/export.h>
#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!
  \param maxProducts:  if non zero, the maximum number of products to generate
                       before stopping.  If hit a warning will be generated.
  \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.
*/
RDKIT_CHEMREACTIONS_EXPORT std::vector<MOL_SPTR_VECT> run_Reactants(
    const ChemicalReaction& rxn, const MOL_SPTR_VECT& reactants,
    unsigned int maxProducts = 1000);
 
//! Runs a single reactant against a single reactant template
/*!
  \param reactant The single reactant to use
 
  \param reactantTemplateIdx the reactant template to target in the reaction
 
  \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.
 
*/
 
RDKIT_CHEMREACTIONS_EXPORT std::vector<MOL_SPTR_VECT> run_Reactant(
    const ChemicalReaction& rxn, const ROMOL_SPTR& reactant,
    unsigned int reactantIdx);
 
RDKIT_CHEMREACTIONS_EXPORT bool run_Reactant(const ChemicalReaction& rxn,
                                             RWMol& reactant,
                                             bool removeUnmatchedAtoms = true);
 
//! Reduce the product generated by run_Reactants or run_Reactant to
/// the sidechains that come from the reagents
//
//  n.b. molecules that might be a product of the given reaction
//       but were not generated by run_Reactant(s) currently
//       produce no sidechains.
/*!
  \param addDummyAtoms If true, add dummy atoms to the sidechains for the
      non-reagent parts of the sidechain.  Dummy atoms are annotated with
      the atom maps from the reaction.
      If False, then any sidechain atom where a bond was cleaved is annotated
  with: _rgroupAtomMaps property which indicates the scaffold atommaps that
  where bonded _rgroupBonds property which indicates the bondtype for each
  atommap bonded
*/
 
RDKIT_CHEMREACTIONS_EXPORT ROMol* reduceProductToSideChains(
    const ROMOL_SPTR& product, bool addDummyAtoms = true);
 
namespace ReactionRunnerUtils {
RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT generateOneProductSet(
    const ChemicalReaction& rxn, const MOL_SPTR_VECT& reactants,
    const std::vector<MatchVectType>& reactantsMatch);
 
RDKIT_CHEMREACTIONS_EXPORT RWMOL_SPTR
convertTemplateToMol(const ROMOL_SPTR prodTemplateSptr);
}  // namespace ReactionRunnerUtils
 
}  // namespace RDKit
 
#endif