On Fri, 2006-10-20 at 09:18 +0100, Robert Stones wrote: > Hi > > I was wondering being new to CDK. Is there a way to generate a library > of fragments of a molecule where want particular bond is not allowed to > be broken. > > so C=O not to be broken so from C-C-C=O > > C-C-C=O > > C=O > > C-C=O
I just saw this thread so my comment might be redundant. In my generalized fragmenter code (http://cheminfo.informatics.indiana.edu/~rguha/code/java/index.html#frags) it would be relatively simple to pass a set of fragments (which should not be broken). I had planned to do something like this at one point (since breaking a carbonyl double bond is probably not useful). Also, on a related note, I've noticed the inclusion of *Reaction classes. What are they for? From this thread it looks like they can be used for fragmentation - but is there a broader focus for these classes? ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- I'm related to people I don't relate to." -Calvin ------------------------------------------------------------------------- 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
