On Oct 1, 2007, at 11:06 AM, Robert Stones wrote: > Hi > > Are you sure ChiPathDescriptor VP-4 and VP-6 are the same as VP4 > and VP6. > > I calculated these for phenol and the values do not correlate with > other software (my colleague uses) for calculating molecular > descriptors. > > c1ccccc1O > > But in CDK > MDE-34 CDK value 0.0 > MDE-44 CDK value 0.0
I don't have the ref for MDE right now, but of the top of my head MDE-44 is the value of MDE between all pairs of quarternary carbons. Phenol does not have any quarternary carbons, so it's value should be 0. How does your local code get a non-zero value? More importantly if your local code reports MDE-34 as 0, how can it report MDE-44 as non- zero? ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- Q: What is a dyslexic, agnostic, insomniac? A: Someone who lays awake at night wondering if there really is a dog! ------------------------------------------------------------------------- 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
