![]() |
RDKit
Open-source cheminformatics and machine learning.
|
Go to the source code of this file.
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, unsigned 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 MMFF. More... | |