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Conformer generation

samdani
Hi all,

I had recently installed obabel-2.4.0 and trying to generate conformer for a molecule. The --conformer flag when I used didn't generate any conformations and produced single molecule file.

obabel test.mol2 -O ga_conf.mol2 --conformer --nconf 10 --writeconformers
1 molecule converted

And also when I typed obabel -L confab it showed confab is not recognised plugin.

Kindly provide me your suggestions to solve the problem.
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Re: Conformer generation

Noel O'Boyle
Administrator
Eigen2 or 3 is required for the conformer operations. See the docs
(http://openbabel.org/docs/current/Installation/install.html#requirements)
although it needs some updating.

- Noel

On 29 September 2016 at 11:23, samdani <[hidden email]> wrote:

> Hi all,
>
> I had recently installed obabel-2.4.0 and trying to generate conformer for a
> molecule. The --conformer flag when I used didn't generate any conformations
> and produced single molecule file.
>
> obabel test.mol2 -O ga_conf.mol2 --conformer --nconf 10 --writeconformers
> 1 molecule converted
>
> And also when I typed obabel -L confab it showed confab is not recognised
> plugin.
>
> Kindly provide me your suggestions to solve the problem.
>
>
>
> --
> View this message in context: http://forums.openbabel.org/Conformer-generation-tp4659509.html
> Sent from the General discussion mailing list archive at Nabble.com.
>
> ------------------------------------------------------------------------------
> _______________________________________________
> OpenBabel-discuss mailing list
> [hidden email]
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss

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Re: Conformer generation

Noel O'Boyle
Administrator
Assuming that you compiled it in the first place, you need to
recompile after installing Eigen.

- Noel

On 29 September 2016 at 11:44, Samdani A <[hidden email]> wrote:

> Thank you Noel.
>
> Should I reinstall obabel again after installing Eigen?
>
> On Thu, Sep 29, 2016 at 4:06 PM, Noel O'Boyle <[hidden email]> wrote:
>>
>> Eigen2 or 3 is required for the conformer operations. See the docs
>> (http://openbabel.org/docs/current/Installation/install.html#requirements)
>> although it needs some updating.
>>
>> - Noel
>>
>> On 29 September 2016 at 11:23, samdani <[hidden email]> wrote:
>> > Hi all,
>> >
>> > I had recently installed obabel-2.4.0 and trying to generate conformer
>> > for a
>> > molecule. The --conformer flag when I used didn't generate any
>> > conformations
>> > and produced single molecule file.
>> >
>> > obabel test.mol2 -O ga_conf.mol2 --conformer --nconf 10
>> > --writeconformers
>> > 1 molecule converted
>> >
>> > And also when I typed obabel -L confab it showed confab is not
>> > recognised
>> > plugin.
>> >
>> > Kindly provide me your suggestions to solve the problem.
>> >
>> >
>> >
>> > --
>> > View this message in context:
>> > http://forums.openbabel.org/Conformer-generation-tp4659509.html
>> > Sent from the General discussion mailing list archive at Nabble.com.
>> >
>> >
>> > ------------------------------------------------------------------------------
>> > _______________________________________________
>> > OpenBabel-discuss mailing list
>> > [hidden email]
>> > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
>

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