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

Functions

void OptimizeMoleculeConfsST (ROMol &mol, ForceFields::ForceField &ff, std::vector< std::pair< int, double >> &res, int maxIters)
 

Function Documentation

◆ OptimizeMoleculeConfsST()