Hi Christian, > just some comments from my side: First: Yes, it would be very useful to > automatically add the hydrogens or to be able to configure the SDF_to_CDK > node to do so. At least, there should be some kind of an error hint if the > hydrogens are missing. Already in the SDF->CDK node? I thought about adding them in the XLogP node if necessary. Are there any situations, where explicit hydrogens can hurt? If not, then we can really do this upon conversion to CDK.
> TPSA: > There is a good correlation for nearly all compounds but not for that one > with sulfur. I suggest to make it possible to configure the node regarding > the inclusion/exclusion of sulfur (and phosphorus). What exactly do you mean with that? Should molecules with S or P excluded from the calculation (what is TPSA BTW :-*))? > Preferably, one should be able to configure the Molecular Property node > regarding the used definition. Hm, I have to check, if the CDK descriptors offer such a possibility. > At least, one should be able to find out > which definition is used. I have not found this in the help. Jep, that's a good point. Noted for 2.0 :-) Regards, Thorsten -- Thorsten Meinl room: Z815 Nycomed Chair for Bioinformatics fax: +49 7531 88-5132 and Information Mining phone: +49 7531 88-5016 Box 712, 78457 Konstanz, Germany ------------------------------------------------------------------------- This SF.Net email is sponsored by the Moblin Your Move Developer's challenge Build the coolest Linux based applications with Moblin SDK & win great prizes Grand prize is a trip for two to an Open Source event anywhere in the world http://moblin-contest.org/redirect.php?banner_id=100&url=/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
