Re: CCL:charges and database, multimol2 file

Hi Carsten,
 MDL's Cheshire scripting language is a possiblity.  It ships with various SDfile
 scanning utilities, and a PEOE (sigma only) partial charge calculator based on
 Gasteiger's work is one of the example scripts.  Implicit hydrogens are
 trivially obtainable except for transition metals where the valence evaluation
 becomes problematic.
 Joe
 > Carsten Detering wrote:
 >
 > Dear CClers,
 >
 > I wounder if there is any other way in assigning charges/hydrogens to
 > molecules in a multimol2 or SDF database file, except > from doing it
 with
 > SYBYL.
 > Any suggestions are gladly appreciated!
 >
 > Thanks in advance,
 >
 > Carsten
 >
 > --------------------------------------------------
 > Carsten Detering,Ph.D
 > University of Washington
 > Department of Chemistry
 > Bagley Hall, Box 351700
 > Seattle, WA 98195
 > detering # - at - # u.washington.edu
 --
 Joe Durant               jdurant # - at - # mdli.com
 MDL Information Systems
 14600 Catalina Street, San Leandro, CA 94577
 voice: (510) 357-2222 x 1331 or (510) 895-1313  FAX: (510) 614-3616
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