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
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 wrote:
> Hi all,
>
> I had recently installed obabel-2.4.0 and trying to ge
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 wrote:
> Thank you Noel.
>
> Should I reinstall obabel again after installing Eigen?
>
> On Thu, Sep 29, 2016 at 4:06 PM, Noel O'Boyle wrote:
>>
>> Eig
(ccing to openbabel-discuss as this mailing list is closed)
I notice that others formats are missing such as Mol file. There are 6
or 7 common formats loaded from formats_common.obf and these are all
missing. It must be that your virus checker or Windows firewall is
blocking that .obf file. I don'
Does anybody know if Open Babel has a function for returning the number of
valence electrons for a neutral element?
For example, "Na" would be 1, "O" would be 6, etc.
If there isn't one, I could potentially write one...
Thanks,
Patrick
