From: Nikolaus Stiefl <[email-masked]>
Date: Thu, 24 Oct 2002 11:08:17 +0200

Hi, 

I am currently investigating a set of molecules of which two contain an iodine 
atom covalently bound to an aromatic ring. When running this dataset through 
GRID everything works fine except for the iodine containing structures. For 
both of them i get the following error message: 

(N970-W)  SUSPECTED ERROR IN NUMBER OF COVALENTLY BOUND 
              NEIGHBOURS, OR THE NUMBER OF NEIGHBOURS ONE PLACE 
              REMOVED FROM HETATM:      8*    8  I   <1>     1 

Now, I checked the GRID-readable pdb file and it looks o.k to me. Therefore I 
just build iodbenzole in SYBYL (saved as mol2) and tried this with GREAT as 
well as GREATER which results again in the mentioned error message. To me the 
converted pdb file looks o.k. again :-(( 

I am sure someone already used GRID on iodine containing molecules so I hope 
this someone might be able to help me ... 

Cheers 
Nik 
-- 
Nikolaus Stiefl
Chemometriks and Drug Design
University Wuerzburg
Dept. of Pharmacy
Am Hubland
D-97074 Wuerzburg
Germany
Phone: +49 - 931 8885473