From owner-chemistry@ccl.net Tue Jul 29 11:53:00 2008
From: "Forlani Roberto roberto.forlani/./nikemresearch.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: Family/Functional Group Identification From 2D/3D mol file
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X-Original-From: "Forlani Roberto" <roberto.forlani(~)nikemresearch.com>
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Date: Tue, 29 Jul 2008 15:33:15 +0200
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Sent to CCL by: "Forlani Roberto" [roberto.forlani]-[nikemresearch.com]
=20

> -----Original Message-----
> From: owner-chemistry^-^ccl.net [mailto:owner-chemistry^-^ccl.net]=20
> Sent: Tuesday, July 29, 2008 2:11 PM
> To: Forlani Roberto
> Subject: CCL: Family/Functional Group Identification From=20
> 2D/3D mol file
>=20
>=20
> Sent to CCL by: "Yangsoo Kim" [vsmember[#]gmail.com] Dear All,
>=20
> I'm looking for a program that can automatically determine=20
> the family and/or functional group of molecule from a kind of=20
> a 2D or 3D molfile. The groups I want to identify are the=20
> followings (total of 31 groups):
> (1)n-alkane, (2)iso-alkne, (3)cyclo-alkane, (4)n-alkene,=20
> (5)iso-alkene, (6)aromatics, (7)alcohol, (8)ketone,=20
> (9)aldehyde, (10)acetic acid, (11) ether, (12)ester,=20
> (13)hydroperoxide, (14)peroxide, (15)formic acid, (16) amide,=20
> (17)amine, (18)imines, (19)azo, (20)cyanate, (21)isocynate,=20
> (22) nitrate, (23)nitrile, (24)nitrite, (25)nitro,=20
> (26)pyridine, (27)pyrrole, (28)sulfide, (29)sulfoxide,=20
> (30)thiol, (31)thiophene
>=20
> I found checkmol=20
> (http://merian.pch.univie.ac.at/~nhaider/cheminf/cmmm.html)
> so far, but some groups are missing in this software.
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> Any information related to this matter will greatly be appreciated.
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> Many thanks in advance,
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> YangSoo Kim.


Dear YangSoo,

I think you can search and/or filter your molecular files by
corresponding functional groups SMARTS.
For your information Open Babel offers this functionality
http://openbabel.org/wiki/SMARTS

Hope this helps.

Regards,
Roberto