Package rdkit :: 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 [, (bool)ignoreInterfragInteractions=True]]]) -> ForceField : returns a UFF force field for a molecule

UFFHasAllMoleculeParams(...)
UFFHasAllMoleculeParams( (Mol)mol) -> bool : checks if UFF parameters are available for all of a molecule's atoms

UFFOptimizeMolecule(...)
UFFOptimizeMolecule( (Mol)self [, (int)maxIters=200 [, (float)vdwThresh=10.0 [, (int)confId=-1 [, (bool)ignoreInterfragInteractions=True]]]]) -> int : Use UFF to optimize a molecule's structure

Variables

[hide private]

__package__ = None
hash(x)

Function Details

[hide private]

UFFGetMoleculeForceField(...)


UFFGetMoleculeForceField( (Mol)mol [, (float)vdwThresh=10.0 [, (int)confId=-1 [, (bool)ignoreInterfragInteractions=True]]]) -> 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
        - ignoreInterfragInteractions : if true, nonbonded terms between 
                      fragments will not be added to the forcefield.
    
    

    C++ signature :
        ForceFields::PyForceField* UFFGetMoleculeForceField(RDKit::ROMol {lvalue} [,double=10.0 [,int=-1 [,bool=True]]])

UFFHasAllMoleculeParams(...)


UFFHasAllMoleculeParams( (Mol)mol) -> bool :
    checks if UFF parameters are available for all of a molecule's atoms
    
     
     ARGUMENTS:
    
        - mol : the molecule of interrest
    
    

    C++ signature :
        bool UFFHasAllMoleculeParams(RDKit::ROMol)

UFFOptimizeMolecule(...)


UFFOptimizeMolecule( (Mol)self [, (int)maxIters=200 [, (float)vdwThresh=10.0 [, (int)confId=-1 [, (bool)ignoreInterfragInteractions=True]]]]) -> 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
        - ignoreInterfragInteractions : if true, nonbonded terms between 
                      fragments will not be added to the forcefield.
    
     RETURNS: 0 if the optimization converged, 1 if more iterations are required.
    
    

    C++ signature :
        int UFFOptimizeMolecule(RDKit::ROMol {lvalue} [,int=200 [,double=10.0 [,int=-1 [,bool=True]]]])