Hi all, the thread "SmilesParser extension" (on cdk-devel) lead to an interesting observation:
IAtomContainer.addAtomParity(IAtomParity) versus IAtom.setParity(int) The second option has existed longer, and the first was later. Now, IMHO, the second is wrong, because it assumes that the ordering of atoms in an AtomContainer is the same throughout it's lifetime. Which is, AFAIK, not true at all. So, using the second option, there is a good chance of isomerisation! Now, the first option does not suffer from this situation because it explicitely defines the order which is not touched during the class' life. Now, I strongly believe we should remove the second option from the interfaces. Opinions? Egon -- [EMAIL PROTECTED] Blog: http://chem-bla-ics.blogspot.com/ GPG: 1024D/D6336BA6 ------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Do you grep through log files for problems? Stop! Download the new AJAX search engine that makes searching your log files as easy as surfing the web. DOWNLOAD SPLUNK! http://sel.as-us.falkag.net/sel?cmd=lnk&kid=103432&bid=230486&dat=121642 _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
