11#ifndef RD_UFFCONVENIENCE_H
12#define RD_UFFCONVENIENCE_H
41 ROMol &mol,
int maxIters = 1000,
double vdwThresh = 10.0,
int confId = -1,
42 bool ignoreInterfragInteractions =
true) {
44 mol, vdwThresh, confId, ignoreInterfragInteractions));
45 std::pair<int, double> res =
70 std::vector<std::pair<int, double>> &res,
71 int numThreads = 1,
int maxIters = 1000,
72 double vdwThresh = 10.0,
73 bool ignoreInterfragInteractions =
true) {
75 mol, vdwThresh, -1, ignoreInterfragInteractions));
void OptimizeMoleculeConfs(ROMol &mol, ForceFields::ForceField &ff, std::vector< std::pair< int, double > > &res, int numThreads=1, int maxIters=1000)
std::pair< int, double > OptimizeMolecule(ForceFields::ForceField &ff, int maxIters=1000)
RDKIT_FORCEFIELDHELPERS_EXPORT ForceFields::ForceField * constructForceField(ROMol &mol, double vdwThresh=100.0, int confId=-1, bool ignoreInterfragInteractions=true)
Builds and returns a UFF force field for a molecule.
void UFFOptimizeMoleculeConfs(ROMol &mol, std::vector< std::pair< int, double > > &res, int numThreads=1, int maxIters=1000, double vdwThresh=10.0, bool ignoreInterfragInteractions=true)
std::pair< int, double > UFFOptimizeMolecule(ROMol &mol, int maxIters=1000, double vdwThresh=10.0, int confId=-1, bool ignoreInterfragInteractions=true)
Convenience function for optimizing a molecule using UFF.