RDKit
Open-source cheminformatics and machine learning.
FFConvenience.h File Reference

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Namespaces

 RDKit
 Std stuff.
 
 RDKit::ForceFieldsHelper
 
 RDKit::ForceFieldsHelper::detail
 

Functions

void RDKit::ForceFieldsHelper::detail::OptimizeMoleculeConfsST (ROMol &mol, ForceFields::ForceField &ff, std::vector< std::pair< int, double >> &res, int maxIters)
 
std::pair< int, double > RDKit::ForceFieldsHelper::OptimizeMolecule (ForceFields::ForceField &ff, int maxIters=1000)
 Convenience function for optimizing a molecule using a pre-generated force-field. More...
 
void RDKit::ForceFieldsHelper::OptimizeMoleculeConfs (ROMol &mol, ForceFields::ForceField &ff, std::vector< std::pair< int, double >> &res, int numThreads=1, int maxIters=1000)
 Convenience function for optimizing all of a molecule's conformations using. More...