Subject: SUMMARY: SOMFA and CSSR file format

From: "Sorich, Michael Joseph - SORMJ001" <[email-masked]>
Date: Mon, 10 Sep 2001 14:38:09 +0930

I wrote previously concerning a problem getting a 3D QSAR program
SOMFA (freely available at http://bellatrix.pcl.ox.ac.uk/downloads/)
to input .cssr files. 

Many thanks to Tamas Gunda and Hans Martin Senn for their generous
help.
     
1) The problem lies with the .cssr definition used by the SOMFA
program. It requires a group number to be present at the end of
each Record 5 (one for each atom in the molecule). Most programs
do not include this field when generating .cssr files. The SOMFA 
program does not use the group number in any way, so adding any 
integer at the the end of each Record 5 will allow the file to 
be used without error. I have written a short script which
will add an integer in the correct position to a .cssr file
(available upon request)
 
2) Descriptions of the .cssr file format can be found at:

The Chem-X Reference Manual Index. Page down until you reach "CSSR file format"
http://www-fbsc.ncifcrf.gov/compenv/app_soft/man/chemx/document/refindex.htm

The Cerius2 manual
http://ir.chem.cmu.edu/chem560/docs/msi/modenv/D_Files.html

Michael Sorich

PhD Student
School of Pharmaceutical, Molecular and Biomedical Sciences
University of South Australia
email: [email-masked]
or [email-masked]