> I could add the new descriptor as Toby provided it. People are then > free to pick between NumRotatableBonds() and NumStrictRotatableBonds > (). This has the advantage of maintaining strict backwards > compatibility, but I could imagine it being confusing/irritating to > people using the code to have to choose between them (or, worse, using both). > > Another option is to just replace the current NumRotatableBonds() > SMARTS with the new one. > This loses backwards compatibility, but replaces NumRotableBonds() > with something more correct. > > Finally, I could take a hybrid approach: replace the default > NumRotatableBonds() with the new one, but add an extra argument that > allows the old one to be used.
> > I'm leaning towards the second option. I'd normally go with the > third, but I almost view this as a bug fix for the rotatable bonds definition. > > Comments? suggestions? Other options? I like your idea of your hybrid approach which would mean backwards compatibility. paul This message and any attachment are confidential and may be privileged or otherwise protected from disclosure. If you are not the intended recipient, you must not copy this message or attachment or disclose the contents to any other person. If you have received this transmission in error, please notify the sender immediately and delete the message and any attachment from your system. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not accept liability for any omissions or errors in this message which may arise as a result of E-Mail-transmission or for damages resulting from any unauthorized changes of the content of this message and any attachment thereto. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not guarantee that this message is free of viruses and does not accept liability for any damages caused by any virus transmitted therewith. Click http://www.merckgroup.com/disclaimer to access the German, French, Spanish and Portuguese versions of this disclaimer. ------------------------------------------------------------------------------ WatchGuard Dimension instantly turns raw network data into actionable security intelligence. It gives you real-time visual feedback on key security issues and trends. Skip the complicated setup - simply import a virtual appliance and go from zero to informed in seconds. http://pubads.g.doubleclick.net/gampad/clk?id=123612991&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
