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

 Sent to CCL by: "Hugo  Villar" [hugo_-_altoris.com]
 Dear YangSoo,
 You may also want to try SARvision (www.chemapps.com) that let's you group your
 molecules according to chemotypes and then you can use their folders feature to
 remove particular chemical classes. There is a free demo that lasts about a
 month which should be enough for most of what you want to test.
 Good Luck,
 Hugo
 > "Forlani Roberto roberto.forlani/./nikemresearch.com"  wrote:
 >
 > 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.
 > >=20
 > > Any information related to this matter will greatly be appreciated.
 > >=20
 > > Many thanks in advance,
 > >=20
 > > 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
 >
 >