> > We must also fix the MDLWriter to not use query functionality in its > output, and it should likely throw an exception when unsupported bond > orders are found in the IMolecule passed, including > IBond.Order.QUADRUPLE and the future IBond.Order.UNKNOWN... >
I would suggest a relaxed and strict mode, as you pointed previously, which would be consistent with the relaxed/strict mode for input. The relaxed output mode would allow aromatic flag 4 to be outputted as bond type when given as input, and when no bond order has been redefined. The strict mode would throw an exception. >> If the user gives an aromatic structure as input, with aromatic bonds >> defined using the aromatic flag (4) instead of single/double bonds, as >> there is currently no satisfying way to "dearomatize" a molecule, > > What is your experience with the DeduceBondOrder tool? Not so good, it > seems... ? Well, I've no experience with it: I only known the DearomatizationTool for this purpose. I guess I will give it a try :) ------------------------------------------------------------------------------ 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 _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
