Package Chem :: Module rdForceFieldHelpers

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]]])