CCL: Computer Program for Enumeration of Kekule Structures.
- From: Andreas Klamt <klamt:+:cosmologic.de>
- Subject: CCL: Computer Program for Enumeration of Kekule
Structures.
- Date: Tue, 07 Apr 2009 16:56:01 +0200
Sent to CCL by: Andreas Klamt [klamt],[cosmologic.de]
Dear Rashid,
indeed our COSMOfrag program does this task as a by product during the
preparation of the fragmentation into fragmets from similar structures.
But COSMOfrag is not for free. If you just need it for one or a small
number of compounds, I can do it for you.
Best regards
Andreas
Zahid Rashid Z.Rashid,,students.uu.nl schrieb:
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>
--
--------------------------------------------------------------------------
Dr. habil. Andreas Klamt
COSMOlogic GmbH&CoKG
Burscheider Str. 515
51381 Leverkusen, Germany
Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9
e-mail: klamt[*]cosmologic.de
web: www.cosmologic.de
--------------------------------------------------------------------------
COSMOlogic
Your Competent Partner for
Computational Chemistry and Fluid Thermodynamics
--------------------------------------------------------------------------