Re: CCL:Kekule structure asignment - again

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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