Here you have two example files
http://dl.dropbox.com/u/6846289/1afk_ligand_conformers.mol2
http://dl.dropbox.com/u/6846289/3h78_ligand_conformers.mol2
What OB should do (in my mind) is to take "Name:" value as target molecule
name and pass all 3 grid scores (total, vdw and ele) somehow (i guess
comment is a right place, since there is not much choice), so that it can
output it in simmilar manner.
Maybe it would be easier to have an option "d" (aka. dock) which would copy
ALL the ###### data, and some other one, such as "s" (aka. sufix) to take
suffixed name into account. Disadvantage of above is that it wouldn't work
for other formats.
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
W dniu 3 kwietnia 2012 17:23 użytkownik Geoffrey Hutchison <
ge...@geoffhutchison.net> napisał:
> > I have a thought about mol2 files form Dock program, which contain
> > additional information in commentary (###). Those information is being
> lost
> > during openbabel operations, which is a pity. I'd like to propose a
> in/out
> > option for mol2 for Dock'ed mol2's to read/write compatible information
> from
> > those files. Especially conformer ID is important for further anylisis.
> > Simmilar approach is used with pdbqt's contained in Autodock's .dlg
> files.
>
>
> If you can give us a selection of example files and a list of what
> information you'd like retained, it's fairly easy to patch the parsers.
>
> Cheers,
> -Geoff
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