Andreas

>It would be sensible to choose a chemically oriented format (ARFF may be 
>too generic).

I totally agree, maybe you could use the ARFF molecule instances we created
a few years ago, the only thing you now need are converters or wrappers ;-)
http://joelib.svn.sourceforge.net/viewvc/joelib/trunk/src/joelib2/algo/datam
ining/weka/


Maybe YAML and CML could get married ?
I would check with Egon Willighagen and Rajarshi Guha (CCed).

Joerg
http://miningdrugs.blogspot.com/