Re: CCL:SOMFA and CSSR file format

Title: SOMFA and CSSR file format
Try the page:
 
 http://www-fbsc.ncifcrf.gov/compenv/app_soft/man/chemx/document/refindex.htm
 
It is the Chem-X Reference Manual Index; page down until you reach "CSSR file format"
 
On the other hand, could e-mail me one your files with superimposed molecules? Mol2mol should
convert them to CSSR format, I'd like to check it.
 
Regards:
 
Tamas E. Gunda
 
----------------------------
Dr Tamas E. Gunda
Research Group for Antibiotics
University of Debrecen
H-4010 Debrecen, POBox 36
Hungary
e-mail: tamasgunda ^at^ tigris.klte.hu
http://dragon.klte.hu/~gundat
 
 
 
----- Original Message -----
Sent: Monday, August 20, 2001 6:42 AM
Subject: CCL:SOMFA and CSSR file format

Hello

I have been attempting to use SOMFA, a 3D QSAR program.
Superimposed molecules must be entered in CSSR (or XR) file format.
I have molecules aligned in the mdl SD and sybyl MOL2 formats.
I have used Babel, Cerius2 and Mol2Mol to convert to the CSSR
format. When entered into the SOMFA program, however, all these
converted files generate errors (eg "Error reading atom data").

1) Has anyone else had this problem and if so, is there a
solution?

2) Does anyone have any information on how the CSSR files
are formatted, so I may interpret the error messages generated.

Thanks for your time


Michael Sorich
PhD Student
University of South Australia

Email:SORMJ001 ^at^ students.unisa.edu.au
or mike_sorich ^at^ hotmail.com