lue, not a molecule.
> Your code must retrieve the molecule associated with the cid number and
> pass that to ConstrainedEmbed instead of the cid number.
>
> Regards,
> Chris
>
> On 23 March 2018 at 21:58, Felipe Trajtenberg <felipet...@gmail.com>
> wrote:
>
>>
eral times, you will obtain the
> same confirmation again and again.
>
> Sincerely,
> Luan Carvalho
>
>
> Atenciosamente, Luan Carvalho Martins
> luancarvalhomart...@gmail.com
>
> On Fri, Mar 23, 2018 at 6:58 PM, Felipe Trajtenberg <felipet...@gmail.com>
> wro
n Carvalho.
>
> Atenciosamente, Luan Carvalho Martins
> luancarvalhomart...@gmail.com
>
> On Fri, Mar 23, 2018 at 3:56 PM, Felipe Trajtenberg <felipet...@gmail.com>
> wrote:
>
>> Hi Paolo
>>
>> great! it was a very simple thing. Now the sdf file with the conf
)
>
> for cid in cids:
> w.write(newMol3D, cid)
> w.close()
>
> Cheers,
> p.
>
> On 03/23/18 18:04, Felipe Trajtenberg wrote:
>
> Dear all,
>
> sorry but I am really new at using RDkit. By looking at the scripts and
> tutorial available I wrote the foll
Dear all,
sorry but I am really new at using RDkit. By looking at the scripts and
tutorial available I wrote the following script. The idea is to generate a
number of conformers for a big and flexible ligand, but with constraints.
This script generate a set of conformers but I can't write a SDF
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