Is this list still alive?
On Wed, 8 Aug 2012 10:26:57 +0100
Hannes Loeffler <hannes.loeff...@stfc.ac.uk> wrote:
> Hi,
>
> the following script reads the attached mol2 file but wrongly outputs
> 0 for the charge. Openbabel is version 2.3.
>
> import pybel
> mol = pybel.readfile('mol2', 'amm.mol2').next()
> print mol.charge
>
> I think it should be obvious from the N.4 Sybyl atom type that there
> must be a charge. The sum of charges in the mol2 file also adds up to
> +1.
>
> Is there a way to force recalculation of charges?
>
> Thanks,
> Hannes.
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