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(...) UFFGetMoleculeForceField( (Mol)mol [, (float)vdwThresh=10.0 [, (int)confId=-1]]) -> ForceField :... | source code
UFFOptimizeMolecule(...) UFFOptimizeMolecule( (Mol)self [, (int)maxIters=200 [, (float)vdwThresh=10.0 [, (int)confId=-1]]]) -> int :... | source code

Function Details | [hide private]

### UFFGetMoleculeForceField(...) | source code
    UFFGetMoleculeForceField( (Mol)mol [, (float)vdwThresh=10.0 [, (int)confId=-1]]) -> ForceField :
        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 :
            ForceFields::PyForceField* UFFGetMoleculeForceField(RDKit::ROMol {lvalue} [,double=10.0 [,int=-1]])

### UFFOptimizeMolecule(...) | source code
    UFFOptimizeMolecule( (Mol)self [, (int)maxIters=200 [, (float)vdwThresh=10.0 [, (int)confId=-1]]]) -> int :
        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 :
            int UFFOptimizeMolecule(RDKit::ROMol {lvalue} [,int=200 [,double=10.0 [,int=-1]]])