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RDKit
Open-source cheminformatics and machine learning.
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34 #ifndef RD_REACTION_RUNNER_H
35 #define RD_REACTION_RUNNER_H
60 unsigned int maxProducts = 1000);
78 const ChemicalReaction& rxn,
const ROMOL_SPTR& reactant,
79 unsigned int reactantIdx);
98 const ROMOL_SPTR& product,
bool addDummyAtoms =
true);
100 namespace ReactionRunnerUtils {
103 const std::vector<MatchVectType>& reactantsMatch);
Defines the primary molecule class ROMol as well as associated typedefs.
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.
boost::shared_ptr< RWMol > RWMOL_SPTR
RDKIT_CHEMREACTIONS_EXPORT RWMOL_SPTR convertTemplateToMol(const ROMOL_SPTR prodTemplateSptr)
std::vector< boost::shared_ptr< ROMol > > MOL_SPTR_VECT
This is a class for storing and applying general chemical reactions.
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.
RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT generateOneProductSet(const ChemicalReaction &rxn, const MOL_SPTR_VECT &reactants, const std::vector< MatchVectType > &reactantsMatch)
#define RDKIT_CHEMREACTIONS_EXPORT
RDKIT_CHEMREACTIONS_EXPORT 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