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RDKit
Open-source cheminformatics and machine learning.
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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);
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 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.
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.
A class to store forcefields and handle minimization.
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.
std::pair< int, double > OptimizeMolecule(ForceFields::ForceField &ff, int maxIters=1000)
Convenience function for optimizing a molecule using a pre-generated force-field.
void 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.