Bugs item #3425216, was opened at 2011-10-18 12:49 Message generated for change (Tracker Item Submitted) made by dma_k You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3425216&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: 3.0 Status: Open Resolution: None Priority: 5 Private: No Submitted By: Dmitry Katsubo (dma_k) Assigned to: Nobody/Anonymous (nobody) Summary: define bond order as constant or introduce AddAromaticBond() Initial Comment: Currently the documentation (from bond.cpp) for bond orders says: "The bond order (i.e., 1 = single, 2 = double... 5 = aromatic)" The numbers "1", "2", ... "5" should be defined as constants: #define SINGLE_BOND 1 #define DOUBLE_BOND 2 ... #define AROMATIC_BOND 5 Also the documentation does not specify clearly the connection between order=5 and flag=OB_AROMATIC_BOND... That leads to misuse of the API, e.g.: Incorrect: mol.AddBond(atomX, atomY, 1, OB_AROMATIC_BOND); // will not mark atoms as aromatic Correct: mol.AddBond(atomX, atomY, 5); // why 5??? Suggestion: Define additional function AddAromaticBond() with same arguments as AddBond() and eliminate order=5. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3425216&group_id=40728 ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity and more. Splunk takes this data and makes sense of it. Business sense. IT sense. Common sense. http://p.sf.net/sfu/splunk-d2d-oct _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
