Package Chem :: Module rdForceFieldHelpers

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