Hi,
> And what's your definition of "ligand" in the PDB? :)
>>
>
> Well, it's on HETATM lines and not a familiar molecule like HOH or PO4 for
> example.
>
Ok, if it's not yet the case, be aware that there is a lot of garbage (PEG,
detergents, strange ions, deuterated water, modified aminoacids and so on)
too.
> Anyway, if you don't want to write a script to modify H atom names (should
>> be easy)
>>
>
> I'm not saying that I don't want to wirte a script. I just wonder how
> should I modify it appropriately. Should it respect the heavy atoms whose H
> or just mark continuously like H1, H2, H3 from top to bottom?
>
I would go for incremental numbering of H... but probably doesn't matter?
>
> I don't know.
>>
>
> Well, aren't you a developer of it? I'm sorry if this is too directly.
>
Myself, no, I'm mainly using pybel, and that's it :)
But some other people here are active and skilled developpers.
Regards,
Pascal
------------------------------------------------------------------------------
Open source business process management suite built on Java and Eclipse
Turn processes into business applications with Bonita BPM Community Edition
Quickly connect people, data, and systems into organized workflows
Winner of BOSSIE, CODIE, OW2 and Gartner awards
http://p.sf.net/sfu/Bonitasoft
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
