I'll take a look at this - the code is supposed ot be correct, as I validated it against ADAPT. However there has been work going on wrt atom typing which affects implicit hydrogens and hydrogen additions. That may be the source of bugs
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 > > VP4 VP6 > 0.427994 0.028689 > > > Using CDK > VP-4 VP-6 > 0.2385310363079829 0.012757759076995721 > > > Also with MDEDescriptor values do not appear to correlate > > MDE-34 is 0.0 > MDE-44 is 11.515559 > > But in CDK > MDE-34 CDK value 0.0 > MDE-44 CDK value 0.0 > > > Rajarshi Guha wrote: >> On Sep 28, 2007, at 7:00 AM, Robert Stones wrote: >>> Topological DMCHI (V) >>> V6P >>> V4P >>> >>>> These are calculated by the ChiPathDescriptor class and are >>>> called VP-6 and >VP-4 >>> >>> >>> CDK Goes from VP-8 to VP-15 but no VP-4 and VP-6 >>> >>> Could you please add VP-4 and VP-6 Thanks >> The docs for ChiPathDescriptor indicates that it goes from VP-0 >> to VP-7, so you should have V6P and V4P (denoted by VP-6 and >> VP-4). I'm not sure where you got VP-8 - VP-15 >> ------------------------------------------------------------------- >> Rajarshi Guha <[EMAIL PROTECTED]> >> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE >> ------------------------------------------------------------------- >> All great discoveries are made by mistake. >> -- Young > > > -- > > CSL Bioinformatics Internet Pages at http://bioinformatics.csl.gov.uk > ---------------------------------------------------------------------- > Robert Stones MRes, BSc Phone: +44 (0)1904 462675 > Higher Bioinformatics Specialist GTN: 5129 2675 > Central Science Laboratory Fax: +44 (0)1904 462111 > Sand Hutton Email: [EMAIL PROTECTED] > York YO41 1LZ Web: http://www.csl.gov.uk > ---------------------------------------------------------------------- ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- 667: The neighbor of the beast. ------------------------------------------------------------------------- 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
