Bugs item #3301767, was opened at 2011-05-13 17:07 Message generated for change (Tracker Item Submitted) made by mirari You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3301767&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: 2.2.x Status: Open Resolution: None Priority: 5 Private: No Submitted By: Marat Talipov (mirari) Assigned to: Nobody/Anonymous (nobody) Summary: babel does not read 'Si' element name from Smiles Initial Comment: Open Babel tool does not read name 'Si' element name from the smiles notation: > echo "Si" | babel -i smi -o xyz 0 molecules converted 5 audit log messages However everything works fine if 'Si' is brackteted: >echo "[Si]" | babel -i smi -o xyz 1 Si 0.00000 0.00000 0.00000 1 molecule converted 6 audit log messages Seems that babel reads 'Si' name as two elements, 'S' and aromatic 'I', which is wrong. Open Babel 2.2.3 -- Feb 18 2011 -- 13:16:37 Darwin Marat-Talipovs-iMac.local 10.7.0 Darwin Kernel Version 10.7.0: Sat Jan 29 15:17:16 PST 2011; root:xnu-1504.9.37~1/RELEASE_I386 i386 i386 iMac11,3 Darwin Marat Talipov, talip...@gmail.com ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3301767&group_id=40728 ------------------------------------------------------------------------------ Achieve unprecedented app performance and reliability What every C/C++ and Fortran developer should know. Learn how Intel has extended the reach of its next-generation tools to help boost performance applications - inlcuding clusters. http://p.sf.net/sfu/intel-dev2devmay _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
