Re: [Open Babel] GAFF2 in babel?

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Re: [Open Babel] GAFF2 in babel?

Geoff Hutchison
> I don't know whether people would like to implement this new GAFF2 into
> BABEL...............

Sure, although as David van der Spoel mentioned, there was a considerable effort in updating the parameters and typing recently.

Personally, I'd push to see if the GAFF2 developers can set up a test/validation set, much like MMFF94. That had a set of ~700-800 molecules with assigned types and validated energies.

If there were a validation set (and ideally a publication) it would be much easier to ensure reliable implementations in Open Babel (or RDKit or ..)

Who would be a good contact person?

Cheers,
-Geoff
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