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RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#include <GraphMol/ChemReactions/Reaction.h>
#include <GraphMol/ROMol.h>
Go to the source code of this file.
Namespaces | |
RDKit | |
Std stuff. | |
RDKit::ReactionRunnerUtils | |
Functions | |
RDKIT_CHEMREACTIONS_EXPORT std::vector< MOL_SPTR_VECT > | RDKit::run_Reactants (const ChemicalReaction &rxn, const MOL_SPTR_VECT &reactants, unsigned int maxProducts=1000) |
Runs the reaction on a set of reactants. More... | |
RDKIT_CHEMREACTIONS_EXPORT std::vector< MOL_SPTR_VECT > | RDKit::run_Reactant (const ChemicalReaction &rxn, const ROMOL_SPTR &reactant, unsigned int reactantIdx) |
Runs a single reactant against a single reactant template. More... | |
RDKIT_CHEMREACTIONS_EXPORT ROMol * | RDKit::reduceProductToSideChains (const ROMOL_SPTR &product, bool addDummyAtoms=true) |
Reduce the product generated by run_Reactants or run_Reactant to. More... | |
RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT | RDKit::ReactionRunnerUtils::generateOneProductSet (const ChemicalReaction &rxn, const MOL_SPTR_VECT &reactants, const std::vector< MatchVectType > &reactantsMatch) |
RDKIT_CHEMREACTIONS_EXPORT RWMOL_SPTR | RDKit::ReactionRunnerUtils::convertTemplateToMol (const ROMOL_SPTR prodTemplateSptr) |