If I have a sulfinic acid as the tautomer in which the hydrogen is on the sulfur, openbabel's output routine correctly detects that no brackets are needed on the sulfur. But when the input routine sees such an unbracketed sulfur, it incorrectly fails to infer the hydrogen. (The output routine then correctly detects that the sulfur needs brackets to indicate its unusual state)
$ obabel -ican -ocan O=[SH](=O)C[C@@H](C(=O)O)N output: O=S(=O)C[C@@H](C(=O)O)N $ obabel -ican -ocan O=S(=O)C[C@@H](C(=O)O)N output: O=[S](=O)C[C@@H](C(=O)O)N #obabel --version Open Babel 2.3.2 -- Dec 14 2012 -- 13:40:53 Cheers, Jeff ------------------------------------------------------------------------------ LogMeIn Rescue: Anywhere, Anytime Remote support for IT. Free Trial Remotely access PCs and mobile devices and provide instant support Improve your efficiency, and focus on delivering more value-add services Discover what IT Professionals Know. Rescue delivers http://p.sf.net/sfu/logmein_12329d2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
