From: <ten...@gm...> - 2006-07-06 10:57:36
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hi, I validated the AlogP descriptor commited by Martin which is in the svn (updated today in the morning). I used the ZINK testset with Hydrogen and without Hydrogen and an AlogP implementation which was supervised by Arup Ghose himself (A==Arup). ZINK wH: Property CDK_AlogP CDK_AlogP2 CDK_AMR ALogP ALogP_MR CDK_AlogP 1 -0.925587938 -0.403775343 0.110625738 -0.232712306 CDK_AlogP2 -0.925587938 1 0.282177016 -0.134642096 0.229885729 CDK_AMR -0.403775343 0.282177016 1 0.122308086 0.233410008 ALogP 0.110625738 -0.134642096 0.122308086 1 0.550914365 ALogP_MR -0.232712306 0.229885729 0.233410008 0.550914365 1 ZINK woH Property CDK_AlogP CDK_AlogP2 CDK_AMR ALogP ALogP_MR CDK_AlogP 1 -0.925587938 -0.403775343 0.110625738 -0.232712306 CDK_AlogP2 -0.925587938 1 0.282177016 -0.134642096 0.229885729 CDK_AMR -0.403775343 0.282177016 1 0.122308086 0.233410008 ALogP 0.110625738 -0.134642096 0.122308086 1 0.550914365 ALogP_MR -0.232712306 0.229885729 0.233410008 0.550914365 1 Sorry for the format, but the result is that there is no correlation. best regards Christian Codesnip: IDescriptor descriptor = new ALOGP(); DoubleArrayResult retval = DoubleArrayResult)((ALOGP)descriptor).calculate((IAtomContainer)cdkMol).getValue(); props.define("CDK_AlogP", ((Double)retval.get(0)).doubleValue()); props.define("CDK_AlogP2", ((Double)retval.get(1)).doubleValue()); props.define("CDK_AMR", ((Double)retval.get(2)).doubleValue()); -- Echte DSL-Flatrate dauerhaft für 0,- Euro*! "Feel free" mit GMX DSL! http://www.gmx.net/de/go/dsl |