Re: [PyMOL] Programmatically adding hydrogen and remove water to multiple PDB files

[Gundala V. <gun...@gm...>]

Does Autodocktools provide a command line for batch processing?

G.V.

On Thu, Jun 17, 2021 at 9:24 PM Saurabh Gayali <sau...@gm...>
wrote:

> You should use autodocktools [ADT] or openbabel for this purpose.
> Converting PDB to PDBQT.
>
> ------------------------------
>
> *Saurabh Gayali* / Post Doctoral Fellow
> sau...@gm... / +91 8800412916
>
> *CSIR-IGIB*
> <http://example.com/>New Delhi, India
>
>
> On Thu, Jun 17, 2021 at 4:01 PM Gundala Viswanath <gun...@gm...>
> wrote:
>
>> Hi
>>
>> I'm trying to dock a ligand to several hundred PDB files (receptors). I
>> thus need to prepare those files like removing water and adding hydrogen.
>>
>> I can do that manually using Pymol. But it's too troublesome. Is there a
>> way to do it programmatically with Pymol command line procedure?
>>
>>
>> Sincerely,
>>
>> G.V.
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