ADL: gasteiger charges
demet.akten at gmail.com
Wed May 7 03:59:06 PDT 2008
I have an inhibitor called "2-(p-aminophenyl)-6-methylbenzothiazole-7-
sulfonic acid" for which I have calculated Gasteiger charges using
ADT. It returned a non-integer charge of -1.5. Then I used PETRA
server, the total charge is returned as -1, which is as expected
(sulfate group carries one negative charge). When I check the charges
assigned to every atom, I see differences which are significant for
some atoms, between the results of ADT and PETRA. Do you think there
might be a bug in ADT calculations?
Demet Akten-Akdogan, Ph.D.
Polymer Research Center
email: demet.akten at gmail.com
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