Tim, Can you have a look at this structure? OB says that there is only a single cis/trans stereogenic unit...is this correct?
- Noel ---------- Forwarded message ---------- From: SourceForge.net <[email protected]> Date: 24 September 2010 20:03 Subject: [ openbabel-Bugs-3075063 ] Cis/Trans Canonical Error To: [email protected] Bugs item #3075063, was opened at 2010-09-24 15:03 Message generated for change (Tracker Item Submitted) made by ghutchis You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3075063&group_id=40728 Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: File Translation Group: 2.3.x Status: Open Resolution: None Priority: 8 Private: No Submitted By: Geoff Hutchison (ghutchis) Assigned to: Noel O'Boyle (baoilleach) Summary: Cis/Trans Canonical Error Initial Comment: The following "canonical" SMILES does not roundtrip: C(=C\1/C=C/C(=N\c2ccccc2)/C=C1)(/[C@@h]1c...@h](CC1)Nc1ccccc1)\[C@@h]1c...@h](CC1)Nc1ccccc1 -> C(=C1C=C/C(=N\c2ccccc2)/C=C1)([C@@h]1c...@h](CC1)Nc1ccccc1)[C@@h]1c...@h](CC1)Nc1ccccc1 ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3075063&group_id=40728 ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
