Thank you, Egon. -----Original Message----- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of Egon Willighagen Sent: Friday, August 24, 2007 7:11 AM To: [email protected] Subject: Re: [Jmol-users] SMILES in Jmol?
Hi Li, On 8/21/07, Li Yang <[EMAIL PROTECTED]> wrote: > Has anyone try view SMILES molecules in Jmol? Are there any examples and > how-to? I noticed there is SMILES package in Jmol. This is currently not possible in Jmol, and I do not think it would really make sense. 3D model building is not trivial, and generally requires quite some chemoinformatics code and likely a 3D template library for weird ring systems. A XYZ file is not that much larger, that putting a XYZ online would not suffice. You can find a SMILES to 3D model utility at [1]. The tool actually creates MDL molfiles, and these can be read by Jmol too. Egon 1.http://www.chembiogrid.org/cheminfo/smi23d/ -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------ - This SF.net email is sponsored by: Splunk Inc. Still grepping through log files to find problems? Stop. Now Search log events and configuration files using AJAX and a browser. Download your FREE copy of Splunk now >> http://get.splunk.com/ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users ------------------------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Still grepping through log files to find problems? Stop. Now Search log events and configuration files using AJAX and a browser. Download your FREE copy of Splunk now >> http://get.splunk.com/ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
