Re: [Open Babel] generating conformers with open babel

[Francois Berenger]

On 05/03/2016 02:57 PM, Maciek Wójcikowski wrote:
> Hello,
>
> I think that Confab is available only in current development branch.
> Check "obabel -L confab" to see if it's there.

It's not there. Thanks for the advice.

> If not then you'd have to
> use conda or compile it yourself.
>
> 
> Pozdrawiam,  |  Best regards,
> Maciek Wójcikowski
> mac...@wojcikowski.pl 
>
> 2016-05-03 12:14 GMT+02:00 Francois Berenger  >:
>
> Hello,
>
> I am running Open Babel 2.3.2.
>
> I naively thought that the command:
>
> obabel input.mol2 -O output.mol2 --confab --conf 50
>
> Would give me in output.mol2 the 50 lowest energy conformers
> of each molecule in input.mol2.
>
> Unfortunately not (output.mol2 is equal to input.mol2).
>
> What is the proper way to call confab ?
>
> Thanks,
> F.
>
> 
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-- 
Regards,
Francois.
"When in doubt, use more types"

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Re: [Open Babel] generating conformers with open babel

[Maciek Wójcikowski]

Hello,

I think that Confab is available only in current development branch. Check
"obabel -L confab" to see if it's there. If not then you'd have to use
conda or compile it yourself.


Pozdrawiam,  |  Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl

2016-05-03 12:14 GMT+02:00 Francois Berenger :

> Hello,
>
> I am running Open Babel 2.3.2.
>
> I naively thought that the command:
>
> obabel input.mol2 -O output.mol2 --confab --conf 50
>
> Would give me in output.mol2 the 50 lowest energy conformers
> of each molecule in input.mol2.
>
> Unfortunately not (output.mol2 is equal to input.mol2).
>
> What is the proper way to call confab ?
>
> Thanks,
> F.
>
>
> --
> Find and fix application performance issues faster with Applications
> Manager
> Applications Manager provides deep performance insights into multiple
> tiers of
> your business applications. It resolves application problems quickly and
> reduces your MTTR. Get your free trial!
> https://ad.doubleclick.net/ddm/clk/302982198;130105516;z
> ___
> OpenBabel-discuss mailing list
> OpenBabel-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
--
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your business applications. It resolves application problems quickly and
reduces your MTTR. Get your free trial!
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