From 8772e255c7613e25ad68550911b3d646bba5f05f Mon Sep 17 00:00:00 2001 From: Micha Rautenberg Date: Wed, 11 Nov 2015 10:15:32 +0100 Subject: adjust descriptor results to new lazar lib --- test/data/test_03_post_descriptor_file.result | 200 +++++++++++++------------- 1 file changed, 100 insertions(+), 100 deletions(-) diff --git a/test/data/test_03_post_descriptor_file.result b/test/data/test_03_post_descriptor_file.result index 13dff4f..b47f702 100644 --- a/test/data/test_03_post_descriptor_file.result +++ b/test/data/test_03_post_descriptor_file.result @@ -2,151 +2,151 @@ { "SMILES": "CC=O", "Openbabel.logP": "0.2052", - "Cdk.AtomCount.nAtom": "7.0", - "Cdk.CarbonTypes.C1SP1": "0.0", - "Cdk.CarbonTypes.C2SP1": "0.0", - "Cdk.CarbonTypes.C1SP2": "1.0", - "Cdk.CarbonTypes.C2SP2": "0.0", - "Cdk.CarbonTypes.C3SP2": "0.0", - "Cdk.CarbonTypes.C1SP3": "1.0", - "Cdk.CarbonTypes.C2SP3": "0.0", - "Cdk.CarbonTypes.C3SP3": "0.0", - "Cdk.CarbonTypes.C4SP3": "0.0", + "Cdk.AtomCount.nAtom": "7", + "Cdk.CarbonTypes.C1SP1": "0", + "Cdk.CarbonTypes.C2SP1": "0", + "Cdk.CarbonTypes.C1SP2": "1", + "Cdk.CarbonTypes.C2SP2": "0", + "Cdk.CarbonTypes.C3SP2": "0", + "Cdk.CarbonTypes.C1SP3": "1", + "Cdk.CarbonTypes.C2SP3": "0", + "Cdk.CarbonTypes.C3SP3": "0", + "Cdk.CarbonTypes.C4SP3": "0", "Joelib.LogP": "0.7679" }, { "SMILES": "CC(=O)Nc1ccc2c(c1)Cc1c2cccc1", "Openbabel.logP": "3.2892", - 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