Re: [Open Babel] (no subject)

[Peter Murray-R. <pm...@ca...>]

At 13:40 20/03/2004 +0100, Michael Banck wrote:
>Hello,
>
>On Sat, Mar 20, 2004 at 08:27:09PM +0800, Gaokeng Xiao wrote:
> >    When I converted nciopen3d.sdf, it always failed.
> >    I just type :babel -h -isdf nciopen3d.sdf -omol2 nci3d.mol2
> >    Then after a moment,the system prompt :segmentation fault.
> >    What's wrong with me. My system is: AMD XP 2500+/512M memory,Redhat 
> Linux 9.0
>
>Could you put this nciopen3d.sdf somewhere on the web, or point us to
>it? If it is not too big, you can also attach to a mail to this list.

It is on the NCI website. I don't have the URL to hand, but somewhere on 
http://dtp.nci.nih.gov. There are 250,000 structures and it is several 
hundred Mbytes, so please don't attach it to any mails!!!

We have converted it OK, but split it into smaller chunks first. Unless 
there is zero memory leak I am sure this number of molecules in one file 
could give a problem.

P.

>What version of openbabel are you using?
>
>
>thanks,
>
>Michael
>
>--
>Michael Banck
>Debian Developer
>mb...@de...
>http://www.advogato.org/person/mbanck/diary.html
>
>
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Peter Murray-Rust
Unilever Centre for Molecular Informatics
Chemistry Department, Cambridge University
Lensfield Road, CAMBRIDGE, CB2 1EW, UK
Tel: +44-1223-763069