On Mon, 2007-01-29 at 10:01 +0000, Robert Stones wrote: > 'The side effect of this approach is that a molecule like 2,3-dimethyl > benzene will not be split into any fragments. On the other hand if the > molecule is split on terminal bonds, we would only include the large > fragment (and not the single atom at the end of the terminal bond). A > side effect of this approach is that a group like NO2 would get split up > into a N=O and O which may not be appropriate.' > > Would it be possible to cleave TERMINAL bonds the code was changed. > Tried to change the code without success.
I've modified the code to also cleave terminal bonds, but exclude 1-bond fragments that result from this approach (i.e. all fragments will have 3 or more atoms). > Also cyclohexane is not > cleaved even though it does not have terminal bonds. No, the code will not cleave cyclohexane since all the bonds are ring bonds. ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- Did you hear that two rabbits escaped from the zoo and so far they have only recaptured 116 of them? ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys - and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
