> I was wondering if there is a way to set up constraints that can be used when
> OBConformerSearch generates candidate solutions for the GA. Specifically, I
> would like to set up 3 pairs of dihedrals that I know to be symmetric from
> experimental data & distance between two non-bonded atoms to be a X angstroms.
At the moment, no. There's currently no way to access the underlying force
field used by the OBConformerSearch, so you'd either need to add an
OBConformerFilter or modify the OBRMSDConformerScore class.
Certainly with a very small amount of programming, this is easy.
Hope that helps,
-Geoff
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