From owner-chemistry@ccl.net Tue Apr  7 11:46:00 2009
From: "Wolf-D. Ihlenfeldt wdi * xemistry.com" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL: Computer Program for Enumeration of Kekule Structures.
Message-Id: <-39028-090407114001-11008-0JCig4MW94ZBbZC5m6SY/g.@.server.ccl.net>
X-Original-From: "Wolf-D. Ihlenfeldt" <wdi__xemistry.com>
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Date: Tue, 7 Apr 2009 17:39:04 +0200
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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 =
Kekul=E9
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   =20
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 Kekul=E9 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 =96 Gesch=E4ftsf=FChrer/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=3D=3Dxemistry.com*ccl.net [mailto:owner-
> chemistry+wdi=3D=3Dxemistry.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.
>=20
>=20
> 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.
>=20
> Z.Rashid(-)students.uu.nl
>=20
>=20