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 ---------------------------------------------------------------------- ------------------------------------------------------------------------- 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
