Bugs item #2897107, was opened at 2009-11-13 10:48 Message generated for change (Tracker Item Submitted) made by ergo70 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2897107&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: Library Functions Group: 2.3.x Status: Open Resolution: None Priority: 5 Private: No Submitted By: Ernst-Georg Schmid (ergo70) Assigned to: Nobody/Anonymous (nobody) Summary: v2000 atom lines incomplete Initial Comment: The v2000 atom lines are incomplete according to the CT Files spec as of 2007. They are missing 7 trailing fields which causes trouble with some programs, e.g. Dingo from Indigo. Lines 606-611 in mdlformat.cpp should be: snprintf(buff, BUFF_SIZE, "%10.4f%10.4f%10.4f %-3s%2d%3d%3d%3d%3d%3d%3d%3d%3d%3d%3d%3d", atom->GetX(), atom->GetY(), atom->GetZ(), atom->GetAtomicNum() ? etab.GetSymbol(atom->GetAtomicNum()) : "* ", 0,charge,0,0,0,0,0,0,0,0,0,0); ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=2897107&group_id=40728 ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel