Bugs item #3106622, was opened at 2010-11-10 13:22 Message generated for change (Tracker Item Submitted) made by filipspl You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3106622&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: Command-line Tools Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: filips (filipspl) Assigned to: Nobody/Anonymous (nobody) Summary: Proper smi - can conversion Initial Comment: For some structures, there is no conversion from smiles (smi) to canonical smiles (can), eg for curcumin: > echo "OCC(=CC(=O)/C=C/c1ccc(c(c1)OC)O)/C=C/c1ccc(c(c1)OC)O" | babel -i smi -o > can - OCC(=CC(=O)/C=C/c1ccc(c(c1)OC)O)/C=C/c1ccc(c(c1)OC)O so it returns the same value. Otherwise if we convert the input smiles to mol with --gen3D and then to canonical smiles, the result is different: OC/C(=C\C(=O)/C=C/c1ccc(c(c1)OC)O)/C=C/c1ccc(c(c1)OC)O I think in all cases the result should be the same. I've checked it in 2.3.0 as well as in 2.2.0 ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3106622&group_id=40728 ------------------------------------------------------------------------------ The Next 800 Companies to Lead America's Growth: New Video Whitepaper David G. Thomson, author of the best-selling book "Blueprint to a Billion" shares his insights and actions to help propel your business during the next growth cycle. Listen Now! http://p.sf.net/sfu/SAP-dev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
