Hi all, I am trying to construct a SMILES string for the 'S' enantiomer of the amino acid proline. For convenience I want the first atom of the string to be the N atom and the last atom to be the carboxylate O atom.
I tried various combinations, for example, N1CCC[C@@H]1C(=O)O N1CCC[C@H]1C(=O)O The XYZ generated by babel gives 'R' enantiomer for both the strings. Can someone help me get the right string. Many thanks. -- View this message in context: http://forums.openbabel.org/SMILES-for-S-enantiomer-of-proline-tp4656321.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Try New Relic Now & We'll Send You this Cool Shirt New Relic is the only SaaS-based application performance monitoring service that delivers powerful full stack analytics. Optimize and monitor your browser, app, & servers with just a few lines of code. Try New Relic and get this awesome Nerd Life shirt! http://p.sf.net/sfu/newrelic_d2d_may _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
