CCL: Computer Program for Enumeration of Kekule Structures.

 Sent to CCL by: "Wolf-D. Ihlenfeldt" [wdi ~ xemistry.com]
 Use the Cactvs toolkit (www.xemistry.com/academic, free for academic users),
 property E_KEKULESET. It gives you a symmetry-filtered exhaustive Kekulé
 form structure set. There is an extensive manual which will help you to
 script your specific task.
 Interactive command line example:
 cactvs>ens create c1(Cl)c(Cl)cccc1
 ens0
 cactvs>ens get ens0 E_KEKULESET
 dataset1
 cactvs>dataset ens dataset1
 ens1 ens2
 cactvs>molfile write "kekuleset.sdf" dataset1
 ens1 ens2
 There are two Kekulé forms for 1.2-dichlorobenzene, one with a single and
 one with a double bond between the substituted carbons. Simple chlorobenzene
 would only give you a single structure, because the forms with the double
 bond to the left or to the right of the chlorine are topologically
 equivalent.
 W. D. Ihlenfeldt
 Xemistry GmbH
 wdi*xemistry.com
 ---
 xemistry gmbh ? Geschäftsführer/Managing Director: Dr. W. D.
 Ihlenfeldt
 Address: Auf den Stieden 8, D-35094 Lahntal, Germany
 HR Marburg B4713 : Ust/VAT ID DE215316329 : DUNS 34-400-1719
 > -----Original Message-----
 > From: owner-chemistry+wdi==xemistry.com*ccl.net [mailto:owner-
 > chemistry+wdi==xemistry.com*ccl.net] On Behalf Of Zahid Rashid
 > Z.Rashid,,students.uu.nl
 > Sent: Tuesday, April 07, 2009 2:28 PM
 > To: Ihlenfeldt, Wolf D
 > Subject: CCL: Computer Program for Enumeration of Kekule Structures.
 >
 >
 > Sent to CCL by: "Zahid  Rashid" [Z.Rashid[]students.uu.nl]
 > Dear C.C. Researchers,
 > I am looking for a computer program that can automatically generate all
 > possible Kekule structures for
 > a given polycyclic (alternant) aromatic hydrocarbon. If anybody have or
 > know about such a program
 > please let me know. Thanks.
 >
 > Z.Rashid(-)students.uu.nl
 >
 >