Hi Mohammad, when I had to do it myself, I used the CACTVS web service at NIH:
http://cactus.nci.nih.gov/chemical/structure/[YOUR-SMILES-HERE]/file?format=smarts Not very straightforward, but you can automate the process using some scripting (bash, python?). Hope this helps, S -- Stefano Forli, PhD Assistant Professor of Integrative Structural and Computational Biology, Molecular Graphics Laboratory Dept. of Integrative Structural and Computational Biology, MB-112F The Scripps Research Institute 10550 North Torrey Pines Road La Jolla, CA 92037-1000, USA. tel: +1 (858)784-2055 fax: +1 (858)784-2860 email: fo...@scripps.edu http://www.scripps.edu/~forli/ ________________________________________ From: Mohammad Mehdi Ghahremanpour [ghahramanpou...@gmail.com] Sent: Monday, January 18, 2016 6:55 AM To: openbabel-devel@lists.sourceforge.net Subject: [OpenBabel-Devel] Generating SMARTS format Hi, I am updating gaff.prm file by defining new SMARTS format to support all GAFF atom types for different molecules. Is there any routine or function in the code which generates SMARTS from a given molecular structure as the output or even as the stderr? Cheers, Mohammad ------------------------------------------------------------------------------ Site24x7 APM Insight: Get Deep Visibility into Application Performance APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month Monitor end-to-end web transactions and take corrective actions now Troubleshoot faster and improve end-user experience. Signup Now! http://pubads.g.doubleclick.net/gampad/clk?id=267308311&iu=/4140 _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel -- ------------------------------------------------------------------------------ Site24x7 APM Insight: Get Deep Visibility into Application Performance APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month Monitor end-to-end web transactions and take corrective actions now Troubleshoot faster and improve end-user experience. Signup Now! http://pubads.g.doubleclick.net/gampad/clk?id=267308311&iu=/4140 _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
