From: Egon W. <ego...@gm...> - 2007-08-24 11:11:25
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Hi Li, On 8/21/07, Li Yang <Li...@ma...> 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/ |