RDKit
Open-source cheminformatics and machine learning.
RDKit::ReactionRunnerUtils Namespace Reference

Functions

MOL_SPTR_VECT generateOneProductSet (const ChemicalReaction &rxn, const MOL_SPTR_VECT &reactants, const std::vector< MatchVectType > &reactantsMatch)
 
RWMOL_SPTR convertTemplateToMol (const ROMOL_SPTR prodTemplateSptr)
 

Function Documentation

RWMOL_SPTR RDKit::ReactionRunnerUtils::convertTemplateToMol ( const ROMOL_SPTR  prodTemplateSptr)
MOL_SPTR_VECT RDKit::ReactionRunnerUtils::generateOneProductSet ( const ChemicalReaction rxn,
const MOL_SPTR_VECT reactants,
const std::vector< MatchVectType > &  reactantsMatch 
)