I haven't used it for the specified purpose but t= ry

babel/open babel

http://openbabel.org/wiki/Category:Formats

Darren

On 14 June 2013 07:16, zhoujinming zhou_jim###hotmail.com <owner-chemistry{:}ccl.net> wrote:<= br>

Hi Everyone
=A0
Does anybody know the software = or program (free one should be better) to convert the SMILEs format to SMAR= TS format. Please give some advice, Many thanks in advance.
=A0
-- --=
Jinming

--
"I have no doubt t= hat if a party creates and sends an electronically created document then he= will be treated as having signed it to the same extent that he would in la= w be treated as having signed a hard copy of the same document. The fact th= at the document is created electronically as opposed to as a hard copy can = make no difference." =A0Pelling J in Mehta v J Pereira Fernandes SA [2= 006] EWHC 813 (Ch)

Key ID:- 0xB76FE0B9 http://pgpkeys.mit.edu:11371/

--14dae9c09b5278e8aa04df1890fb-- From owner-chemistry@ccl.net Fri Jun 14 08:41:00 2013 From: "Robin Shannon R.Shannon-$-leeds.ac.uk" To: CCL Subject: CCL: SMILES to SMARTs Message-Id: <-48826-130614044848-590-ftrr3i/P6jR4+UJY5dbwiQ-.-server.ccl.net> X-Original-From: Robin Shannon Content-Language: en-GB Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 14 Jun 2013 09:47:07 +0100 MIME-Version: 1.0 Sent to CCL by: Robin Shannon [R.Shannon*|*leeds.ac.uk] Hi Jinming The open babel program should work for this: http://openbabel.org/wiki/Main_Page It is completely free ________________________________________ > From: owner-chemistry+chmrsh==leeds.ac.uk^ccl.net [owner-chemistry+chmrsh==leeds.ac.uk^ccl.net] On Behalf Of zhoujinming zhou_jim###hotmail.com [owner-chemistry^ccl.net] Sent: 14 June 2013 07:16 To: Shannon, Robin J Subject: CCL: SMILES to SMARTs Hi Everyone Does anybody know the software or program (free one should be better) to convert the SMILEs format to SMARTS format. Please give some advice, Many thanks in advance. -- -- Jinming From owner-chemistry@ccl.net Fri Jun 14 09:16:00 2013 From: "Wolf Ihlenfeldt wdi^xemistry.com" To: CCL Subject: CCL: SMILES to SMARTs Message-Id: <-48827-130614071339-23587-ZCu3eBnH8A98O2NDtLFodA * server.ccl.net> X-Original-From: Wolf Ihlenfeldt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Fri, 14 Jun 2013 13:13:28 +0200 MIME-Version: 1.0 Sent to CCL by: Wolf Ihlenfeldt [wdi-*-xemistry.com] On Fri, Jun 14, 2013 at 9:31 AM, Chris Swain swain _ mac.com wrote: > Hi, > > I think most SMILES are actually valid SMARTS. Yes, they are. though the meaning is not the same. e.g. the H attribute means explicit H in SMILES; but required hydrogen match count in SMARTS outside specific contexts (and that is even dependent on the SMILES/SMARTS version, which is itself not encoded in the output...) Anyway, an online editor which can read SMILES and output SMARTS is freely accessible at www.xemistry.com/edit/frame.html Simply paste your SMILES into the top line, hit return, change the top line display to SMARTS in the menu button to the left, and copy the result to the clipboard. If you need batch processing, there are various toolkits which allow you to script or program this functionality. See for example One of these toolkits is our Cactvs Chemoinformatics Toolkit (www.xemistry.com/academic for free academic versions). We also sell ready-to-run converter software for this type of problems, including support for different SMILES/SMARTS versions and extensions, but that is commercial software. If you have funds, and do not want to edit/script/program yourself, please contact us. > > If you want an editor to modify the SMILES then this might help. > > http://www.zbh.uni-hamburg.de/?id=426 > > Chris > > On 14 Jun 2013, at 07:16, "zhoujinming zhou_jim###hotmail.com" > wrote: > > Hi Everyone > > Does anybody know the software or program (free one should be better) to > convert the SMILEs format to SMARTS format. Please give some advice, Many > thanks in advance. > > -- -- > Jinming > > -- Wolf-D. Ihlenfeldt - Xemistry GmbH - wdi{:}xemistry.com Phone: +49 6174 201455 - Fax +49 6174 209665 --- xemistry gmbh â€“ GeschÃ¤ftsfÃ¼hrer/Managing Director: Dr. W. D. Ihlenfeldt Address: Hainholzweg 11, D-61462 KÃ¶nigstein, Germany HR KÃ¶nigstein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719 From owner-chemistry@ccl.net Fri Jun 14 12:04:00 2013 From: "sitzmann:+:helix.nih.gov" To: CCL Subject: CCL: SMILES to SMARTs Message-Id: <-48828-130614115304-30550-tDeFkKeKAMIk72IQXPQkog=server.ccl.net> X-Original-From: Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 14 Jun 2013 11:51:57 -0400 MIME-Version: 1.0 Sent to CCL by: [sitzmann(!)helix.nih.gov] For a quick solution (no software installation required) you can use also the Chemical Identifier Resolver (CIR), however you have to send your SMILES over the Internet: http://cactus.nci.nih.gov/chemical/structure/{Your SMILES}/file? format=smarts e.g. for the SMILES of Ethanol CCO: http://cactus.nci.nih.gov/chemical/structure/CCO/file?format=smarts The SMARTS is returned as plain text. Internally, CIR uses Cactvs for this conversion, which Wolf-Dietrich has already described in the previous reply. > > Sent to CCL by: Wolf Ihlenfeldt [wdi-*-xemistry.com] > On Fri, Jun 14, 2013 at 9:31 AM, Chris Swain swain _ mac.com > wrote: >> Hi, >> >> I think most SMILES are actually valid SMARTS. > > Yes, they are. though the meaning is not the same. e.g. the H > attribute means explicit H in SMILES; but required hydrogen match > count in SMARTS outside specific contexts (and that is even dependent > on the SMILES/SMARTS version, which is itself not encoded in the > output...) > > Anyway, an online editor which can read SMILES and output SMARTS is > freely accessible at > > www.xemistry.com/edit/frame.html > > Simply paste your SMILES into the top line, hit return, change the top > line display to SMARTS in the menu button to the left, and copy the > result to the clipboard. > > If you need batch processing, there are various toolkits which allow > you to script or program this functionality. See for example > > One of these toolkits is our Cactvs Chemoinformatics Toolkit > (www.xemistry.com/academic for free academic versions). > > We also sell ready-to-run converter software for this type of > problems, including support for different SMILES/SMARTS versions and > extensions, but that is commercial software. If you have funds, and do > not want to edit/script/program yourself, please contact us. > > > > >> >> If you want an editor to modify the SMILES then this might help. >> >> http://www.zbh.uni-hamburg.de/?id=426 >> >> Chris >> >> On 14 Jun 2013, at 07:16, "zhoujinming zhou_jim###hotmail.com" >> wrote: >> >> Hi Everyone >> >> Does anybody know the software or program (free one should be better) to >> convert the SMILEs format to SMARTS format. Please give some advice, >> Many >> thanks in advance. >> >> -- -- >> Jinming >> >> > > > > -- > Wolf-D. Ihlenfeldt - Xemistry GmbH - wdi]![xemistry.com > Phone: +49 6174 201455 - Fax +49 6174 209665 > --- > xemistry gmbh â€“ GeschÃ¤ftsfÃ¼hrer/Managing Director: Dr. W. D. > Ihlenfeldt > Address: Hainholzweg 11, D-61462 KÃ¶nigstein, Germany > HR KÃ¶nigstein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719> >