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
