[Open Babel] Re: mol conversion not defaulting to v2000
This is not a bug.
MDL Molfile v2000 cannot store more than 999 atoms. If you're trying
to convert a protein with 5828 atoms, you simply *have* to use v3000
in order to store everything. Open Babel is doing the correct thing
Arguably, it should explain this to you when you try to force the
v2000 format, but it is the correct behavior.
On Oct 28, 2005, at 9:45 AM, Dr J Smith wrote:
> Hi Geoff
> I'm using 2.0.0b5-20051001
> I notice that
> babel -ipdb abc.pdb -omol abc.mol
> doesn't default to v2000 as specified by -Hmol
> and the -x2 swicg doens't work when I do
> babel -x2 -ipdb abc.pdb -omol abc.mol
> I have a protein with 5828 atoms.
> Thought you should know,
> Dr James Smith
> Univeristaet Erlangen-Nuernberg
> Naegelsbachstrasse 25
> 91052 Erlangen
> http://www.chemie.uni-erlangen.de/clark/smith/ > ________________________________