Finally, a question I [think I] can answer and Greg hasn't beaten me to it.
Now what is the chance of that happening?
So, Hans, the method is in a wrapper in $RDBASE/Code
GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:
int UFFOptimizeMolecule(ROMol &mol, int maxIters=200,
double vdwThresh=10.0, int confId=-1,
bool ignoreInterfragInteractions=true )
The main instance in this method comes from:
ForceFields::ForceField *ff=UFF::constructForceField(mol,vdwThresh,
confId, ignoreInterfragInteractions);
Which is a method found in found
in GraphMol/ForceFieldHelpers/UFF/Builder.h. The forcefield is defined in
ForceField/ForceField.h.
Hope this is somewhat helpful!
-
Jean-Paul Ebejer
Early Stage Researcher
On 12 October 2012 06:09, Hans De Winter <[email protected]> wrote:
> Hi all,
>
> according the manual, the C++ signature of the Python function:
>
> UFFOptimizeMolecule()
>
> should be:
>
> int UFFOptimizeMolecule(RDKit::ROMol {lvalue} [,int=200 [,double=10.0
> [,int=-1 [,bool=True]]]])
>
> However, I cannot find the header file of this function anywhere in the
> 2012.03.1 distribution.
>
> Any hints?
>
> Thank you,
> Hans
>
>
>
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