Thanks a lot.
I have tested it for one molecule whose charges are calculated by myself
using original gasteiger paper after 10 iterations.
I can see small variations in charges obtained by babel. ( but sign remains
good)
Can anyone comment on this.
Thanks
Karteek Kumar
On Tue, Sep 24, 2013 at 12:32 PM, S.L. Chan <slch...@yahoo.com> wrote:
> Karteek,
>
> You could have found your answer by searching for "Gasteiger"
> at forums.openbabel.org. As it happened, there was a recent
> posting titled "mol2 generation partial charges
> model<http://forums.openbabel.org/mol2-generation-partial-charges-model-tp4656616p4656617.html>"
> just last
> week.
>
> In short, simply convert your molecule into mol2 format:
>
> obabel input.sdf -O output.mol2
>
> Ling
>
>
> ------------------------------
> *From:* karthik kumar <karthik3...@gmail.com>
> *To:* openbabel-disc...@lists.sf.net
> *Sent:* Monday, September 23, 2013 11:28 PM
> *Subject:* [Open Babel] Gasteiger partial charges
>
> Dear users,
>
>
> I am a novice to this package.
>
> I am interested to calculate the gasteiger partial charges for my system.
> Can anyone give me an example reg. this.
>
> Can anyone help me in determining the charges.
>
>
> Thanks in advance
>
> Karteek Kumar
>
>
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