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

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Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 
 RDKit::MMFF
 

Functions

std::pair< int, double > RDKit::MMFF::MMFFOptimizeMolecule (ROMol &mol, int maxIters=1000, std::string mmffVariant="MMFF94", double nonBondedThresh=10.0, int confId=-1, bool ignoreInterfragInteractions=true)
 Convenience function for optimizing a molecule using MMFF. More...
 
void RDKit::MMFF::MMFFOptimizeMoleculeConfs (ROMol &mol, std::vector< std::pair< int, double > > &res, int numThreads=1, int maxIters=1000, std::string mmffVariant="MMFF94", double nonBondedThresh=10.0, bool ignoreInterfragInteractions=true)
 Convenience function for optimizing all of a molecule's conformations using. More...