CCL: Family/Functional Group Identification From 2D/3D mol file

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