Thank you guys for your answer. I tried what you said but the output is not a
sdf file. How to format it in order to obtain normal sdf file?
alchemist
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On 28/02/2013 07:48, Оги Боги wrote:
> Thank you guys for your answer. I tried what you said but the output is
> not a sdf file. How to format it in order to obtain normal sdf file?
An alternative way of accessing the same functionality is to use the
--minimize op with obabel, which provides more
Thank you, Chris
It seems that it works fine now. But I would like to change force field. Ho to
do that? I tried
obabel orig.sdf -O
result.sdf --minimize --sd -ff MMFF94
but openbabel says:
Cannot read input format "" for file "MMFF94"
Could anyone tell me how to change force field?
alchem
Hi,
You should have two dashes before ff, that is obabel orig.sdf -O result.sdf
--minimize --sd --ff MMFF94
/Fredrik
28 feb 2013 kl. 13:25 skrev Оги Боги :
> Thank you, Chris
> It seems that it works fine now. But I would like to change force field. Ho
> to do that? I tried
>
> obabel orig.
I have no experience in this, and I'm afraid cannot help. Is there some
reason you are avoiding using the system Python? It's included in all Linux
distros and would resolve all of these issues.
- Noel
On 20 February 2013 14:57, Peter Maas wrote:
> Hi Noel,
>
> ** **
>
> I think (not sure)
Hi Noel,
I think (not sure) I got a bit further.
I've build python manually using the -fPIC option, which was suggested by
Greg (RDKit) in this forum:
http://comments.gmane.org/gmane.science.chemistry.rdkit.user/6
I ran into an additional problem which was fixed by a patch :
http://stac
How stupid I am! Thanks Fredrik, that fix the problem.
So thanks anyone for helping me.
alchemist
Оригинално писмо
От: Fredrik Wallner fred...@wallner.nu
Относно: Re: [Open Babel] obminimize
До: Оги Боги
Изпратено на: Четвъртък, 2013, Февруари 28 14:59:46 EET
