From: |
"Asim Kumar Debnath" <debnath -AatT- iris.nybc.org> |
Date: |
Thu, 25 Feb 1999 10:11:52 -0500 |
Subject: |
Re: CCL:Partial charges & mol2 |
Dear Martin:
You can use the program, chunks, which comes with the dock program. It
calculates Gasteiger-Marsili charges for mol2 files. In dock3.5 the program is
located at /dock3.5/source/database/sdf2mol2/chunks. In Dock4.0, it is located
at /dock4.0/dock4/source/databse/chunks.
Hope this helps. Good luck.
Asim
--
=======================================================================
***
*** Asim K. Debnath, Ph.D.
**** Assistant Member
**** Lindsley F. Kimball Research Institute
**** *** The New York Blood Center
**** **** 310 E 67 Th Street
**** ** **** New York, NY 10021
**** **** **** Tel. (212) 570-3373
**** ** **** Fax. (212) 570-3299
**************** E-mail: adebnath %-% at %-% server.nybc.org
**************
========================================================================
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