Great If you could get the last two implemented Topological DMCON MOLC-3 and DMCHI (S) S7CH - would be tops. We are using these descriptors for classifiers in our software and the CDK has been great to use.
Thanks Robert Rajarshi Guha <[EMAIL PROTECTED]> wrote: > > On Sep 27, 2007, at 11:02 AM, Robert Stones wrote: > >> Sorry do not have references. I was looking at your webpage 'ADAPT >> Descriptor Codes' which has all the descriptor codes >> >> http://cheminfo.informatics.indiana.edu/~rguha/adapt/ desccode.html#ctypes > > Oops! An it turns out I also listed the reference :-/ I'll see about > getting it implemented > >> For CDK six codes I need not all there in CDK would it be possible >> to implement >> >> Topological DMCON >> MOLC-3 > > Not implemented yet. > >> Topological DMCHI (V) >> V6P >> V4P > > These are calculated by the ChiPathDescriptor class and are called > VP-6 and VP-4 > >> Topological DMCHI (S) >> S7CH > > Hmm, I didn't go upto 7. I'll look at adding it > >> MDE-34 >> MDE-44 >> >> In CDK these are listed as: Topological DEDGE >> MDEC-34 and MDEC-44 (is this the same as above)? > > Correct > >> Would it be easy to put these in CDK ? > > Should be - just a needs some time. > > If you just need to evaluate descriptors (i.e., not incorporating the > descriptor code into your own code) take a look at CDKDescUI at > http://cheminfo.informatics.indiana.edu/~rguha/code/java/cdkdesc.html > > ------------------------------------------------------------------- > Rajarshi Guha <[EMAIL PROTECTED]> > GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE > ------------------------------------------------------------------- > Bus error -- driver executed. > > ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2005. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
