RDKit
Open-source cheminformatics and machine learning.
UFF.h File Reference
#include <ForceField/ForceField.h>
#include <RDGeneral/RDThreads.h>
#include "Builder.h"

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Namespaces

 RDKit
 Std stuff.
 
 RDKit::UFF
 

Functions

std::pair< int, double > RDKit::UFF::UFFOptimizeMolecule (ROMol &mol, int maxIters=1000, double vdwThresh=10.0, int confId=-1, bool ignoreInterfragInteractions=true)
 Convenience function for optimizing a molecule using UFF. More...
 
void RDKit::UFF::UFFOptimizeMoleculeConfs (ROMol &mol, std::vector< std::pair< int, double > > &res, int numThreads=1, int maxIters=1000, double vdwThresh=10.0, bool ignoreInterfragInteractions=true)
 Convenience function for optimizing all of a molecule's conformations using. More...