Hi Per, if what you need is to generate a SMARTS string mapping (almost) exactly my input SMILES structure, I had found this solution in an old OB mailing list discussion (that I can't find at the moment):
Assuming that your molecule is not protected IP, you can use the Cactus server at NIH: http://cactus.nci.nih.gov/chemical/structure/YOUR_SMILES_HERE/file?format=smarts Hope this helps. Best, S On 06/10/2015 08:40 PM, Per Jr. Greisen wrote: > Hi all, > > This might be a very trivial question but is it possible to generate SMARTS > from a mol2 ? > I can generate SMILES but these do not tend to work very well with obfit. > > -- > With kind regards > > Per > ------------------------------------------------------------------------------------------ > NOTE: This message was trained as non-spam. If this is wrong, please correct > the training > as soon as possible. -- Stefano Forli, PhD Staff Scientist 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/ ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
