Re: [Open Babel] GAFF in Open Babel

[Geoffrey H. <geo...@gm...>]

> It will not replace a Nitrogen by an Oxygen but it could be quite wrong. 
> In addition I have no idea how partial charges are computed.

At the moment, it appears to use Gasteiger charges unless other charges have been set (e.g., by importing from a Gaussian file).

-Geoff