Dear Peter, I was able to reproduce the example stated in my previous mail which goes back to Greg's initial announcement in the year 2009.
When setting "minFragmentSize=4", the same list (as stated in my previous mail) is outputted. When looking into the Q2-2009 release, minFragmentSize is set to "1" as well, i.e. the default setting has not changed. Cheers, Paul > > hello Paul > > If you look at your fragments you see that in your decomposition you > have overlapping fragments: > > set(['[3*]OCC(O[3*])C1CC1', '[4*]CC([4*])C1CC1', '[3*]Oc1ncncn1', > '[14*]c1ncncn1', '[3*]OCC([4*])C1CC1', '[3*]OC(C[4*])C1CC1', > '[3*]OC1CNC1', '[15*]C1CNC1']) > > This indicated that the fragmentation did not go down to the > smallest fragments but stopped at a minimum fragment size of 2 to 4. > You can seer this from the fact that the ether oxygen is not > included in the list. This gives two options, either you set the > argument or the default has changed. The second one would probably > be captured by a test so my guess is the first one. if it's the > second one I take the blame as Greg would never do this. > > Post your code if neither is the case. > > Best > > Peter 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. ------------------------------------------------------------------------------ LogMeIn Rescue: Anywhere, Anytime Remote support for IT. Free Trial Remotely access PCs and mobile devices and provide instant support Improve your efficiency, and focus on delivering more value-add services Discover what IT Professionals Know. Rescue delivers http://p.sf.net/sfu/logmein_12329d2d _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
