Subject: Re: CCL:Openbabel to convert .mmod files

From: Geoff Hutchison <[email-masked]>
Date: Thu, 27 Mar 2003 15:42:54 -0600 (CST)

First off, I should point out that Open Babel has its own mailing list and
bug and feature trackers. You can find all of this at the website:

http://openbabel.sourceforge.net/

> Currently I am using Openbabel to convert .mmod
> file which contain all the information for all
> the conformers(about 10 conformers per file)

At the moment, Open Babel is not a direct replacement for the original
Babel. In particular, there are two main limitations of the current beta
version (1.100) compared to Babel 1.6.
(You can still get Babel 1.6 in many places, including from ccl.net.)

* Bond type perception from XYZ or other QM formats is so-so.
* Multiple-molecule and multi-conformer file formats are ignored.
(only the first conformer or molecule is read and translated)

That said, the internal library contains support for arrays/vectors of
molecules and multi-conformer information. What remains is the read/write
code for the various formats and to ensure proper, correct output.

We would be more than happy to receive some "donated" files in various
formats to ensure proper translation and for use in our test set. Such
files are typically under different copyright than the program itself, but
do need to be freely distributable.

Regards,
-Geoff

--
-Geoff Hutchison		<[email-masked]>
Marks/Ratner Groups		(847) 491-3295
Northwestern Chemistry		<http://www.chem.northwestern.edu>