Chem.rdForceFieldHelpers

Package Chem :: Module rdForceFieldHelpers |
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# Module rdForceFieldHelpers

    Module containing functions to handle molecular force fields (currently UFF)

Functions | [hide private]
UFFGetMoleculeForceField(...) returns a UFF force field for a molecule... | source code
UFFOptimizeMolecule(...) Use UFF to optimize a molecule's structure... | source code

Function Details | [hide private]

### UFFGetMoleculeForceField(...) | source code
    returns a UFF force field for a molecule

     ARGUMENTS:

        - mol : the molecule of interrest
        - vdwThresh : used to exclude long-range van der Waals interactions
                      (defaults to 10.0)
        - confId : indicates which conformer to optimize

    C++ signature:
        UFFGetMoleculeForceField(RDKit::ROMol {lvalue} mol, double vdwThresh=10.0, int confId=-1) -> ForceFields::PyForceField*

### UFFOptimizeMolecule(...) | source code
    Use UFF to optimize a molecule's structure

     ARGUMENTS:

        - mol : the molecule of interrest
        - maxIters : the maximum number of iterations (defaults to 100)
        - vdwThresh : used to exclude long-range van der Waals interactions
                      (defaults to 10.0)
        - confId : indicates which conformer to optimize

    C++ signature:
        UFFOptimizeMolecule(RDKit::ROMol {lvalue} self, int maxIters=200, double vdwThresh=10.0, int confId=-1) -> int