Subject: Re: CCL:Kekule structure asignment - again

From: andras.borosy^at^givaudan.com
Date: Thu, 18 Nov 2004 08:12:45 +0100

Dear Mr. Richter

For academic users MOLOC is free (www.moloc.ch). This is  a molecular modeling package designed with emphasis on high interactivity 
and contains almost everything what is needed in computer-aided molecular 
design.

Best regards,

Dr. Andras Borosy
Seniour Scientist
Delivery Systems, Fragrance Research
Givaudan Schweiz AG
Ueberlandstr. 138
8600 D|bendorf
Switzerland
tel: + 41-1-8242164
fax: +41-1-8242926
e-mail: andras.borosy^at^givaudan.com

Uwe Richter <urichter^at^jerini.de>
Sent by: "Computational Chemistry List" <chemistry-request^at^ccl.net>
17.11.2004 17:45

        To:     chemistry^at^ccl.net
        cc: 
        Subject:        CCL:Kekule structure asignment - again

Dear colleagues,

thanks for the responses so far. Apparently my question was not formulated
clear enough. Having pdb files containing organic molecules but no 
connectivity
records most programs (pymol,sybyl,cactus,babel,weblab viewer ...) are
able to convert the structure to various formats. However, in most cases,
multiple bonds, aromatic systems etc are not recognized (correctly) just 
> from the
atomic coordinates. Thus a phenyl ring will turn up as cyclohexyl and so 
on.
I am sure there is software around which can do this task properly.

Thanks again,
Uwe

(I just tried MOE - no failures up to now, but this isn't exactly 
freeware.)

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