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RDKit
Open-source cheminformatics and machine learning.
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Go to the source code of this file.
Namespaces | |
RDKit | |
Std stuff. | |
RDKit::ForceFieldsHelper | |
RDKit::ForceFieldsHelper::detail | |
Functions | |
void | RDKit::ForceFieldsHelper::detail::OptimizeMoleculeConfsST (ROMol &mol, ForceFields::ForceField &ff, std::vector< std::pair< int, double >> &res, int maxIters) |
std::pair< int, double > | RDKit::ForceFieldsHelper::OptimizeMolecule (ForceFields::ForceField &ff, int maxIters=1000) |
Convenience function for optimizing a molecule using a pre-generated force-field. More... | |
void | RDKit::ForceFieldsHelper::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. More... | |