Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2253

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2253

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL2253 (TID: 12407), and it has 66 rows and 410 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent FCFP 1024-bit Molecular Fingerprints which were generated from SMILES strings. Feature selection was applied to this dataset. The fingerprints were obtained using the Pipeline Pilot program, Dassault Systèmes BIOVIA. Generating Fingerprints do not usually require missing value imputation as all bits are generated.

412 features

pXC50 (target)numeric58 unique values
0 missing
molecule_id (row identifier)nominal66 unique values
0 missing
FCFP4_1024b265numeric2 unique values
0 missing
FCFP4_1024b208numeric2 unique values
0 missing
FCFP4_1024b266numeric1 unique values
0 missing
FCFP4_1024b589numeric2 unique values
0 missing
FCFP4_1024b267numeric1 unique values
0 missing
FCFP4_1024b105numeric2 unique values
0 missing
FCFP4_1024b268numeric1 unique values
0 missing
FCFP4_1024b226numeric2 unique values
0 missing
FCFP4_1024b269numeric1 unique values
0 missing
FCFP4_1024b531numeric2 unique values
0 missing
FCFP4_1024b27numeric1 unique values
0 missing
FCFP4_1024b894numeric2 unique values
0 missing
FCFP4_1024b270numeric1 unique values
0 missing
FCFP4_1024b124numeric2 unique values
0 missing
FCFP4_1024b271numeric1 unique values
0 missing
FCFP4_1024b152numeric2 unique values
0 missing
FCFP4_1024b272numeric1 unique values
0 missing
FCFP4_1024b161numeric2 unique values
0 missing
FCFP4_1024b273numeric1 unique values
0 missing
FCFP4_1024b214numeric2 unique values
0 missing
FCFP4_1024b274numeric1 unique values
0 missing
FCFP4_1024b260numeric2 unique values
0 missing
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0 missing
FCFP4_1024b31numeric2 unique values
0 missing
FCFP4_1024b276numeric1 unique values
0 missing
FCFP4_1024b316numeric2 unique values
0 missing
FCFP4_1024b277numeric1 unique values
0 missing
FCFP4_1024b32numeric2 unique values
0 missing
FCFP4_1024b278numeric1 unique values
0 missing
FCFP4_1024b35numeric2 unique values
0 missing
FCFP4_1024b279numeric1 unique values
0 missing
FCFP4_1024b355numeric2 unique values
0 missing
FCFP4_1024b28numeric1 unique values
0 missing
FCFP4_1024b396numeric2 unique values
0 missing
FCFP4_1024b280numeric1 unique values
0 missing
FCFP4_1024b401numeric2 unique values
0 missing
FCFP4_1024b281numeric1 unique values
0 missing
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0 missing
FCFP4_1024b282numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b285numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b289numeric1 unique values
0 missing
FCFP4_1024b764numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b291numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b3numeric1 unique values
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0 missing
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0 missing
FCFP4_1024b114numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b1numeric1 unique values
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b340numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b106numeric2 unique values
0 missing
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0 missing
FCFP4_1024b107numeric2 unique values
0 missing
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0 missing
FCFP4_1024b108numeric1 unique values
0 missing
FCFP4_1024b351numeric1 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b11numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b111numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b115numeric1 unique values
0 missing
FCFP4_1024b359numeric1 unique values
0 missing
FCFP4_1024b116numeric1 unique values
0 missing
FCFP4_1024b36numeric1 unique values
0 missing
FCFP4_1024b117numeric1 unique values
0 missing
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0 missing
FCFP4_1024b118numeric1 unique values
0 missing
FCFP4_1024b362numeric1 unique values
0 missing
FCFP4_1024b119numeric1 unique values
0 missing
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0 missing
FCFP4_1024b12numeric1 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b365numeric2 unique values
0 missing
FCFP4_1024b121numeric1 unique values
0 missing
FCFP4_1024b366numeric1 unique values
0 missing
FCFP4_1024b122numeric1 unique values
0 missing
FCFP4_1024b367numeric1 unique values
0 missing
FCFP4_1024b123numeric2 unique values
0 missing
FCFP4_1024b368numeric1 unique values
0 missing
FCFP4_1024b125numeric1 unique values
0 missing
FCFP4_1024b369numeric1 unique values
0 missing
FCFP4_1024b126numeric1 unique values
0 missing
FCFP4_1024b37numeric1 unique values
0 missing
FCFP4_1024b127numeric1 unique values
0 missing
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0 missing
FCFP4_1024b128numeric1 unique values
0 missing
FCFP4_1024b371numeric1 unique values
0 missing
FCFP4_1024b129numeric1 unique values
0 missing
FCFP4_1024b372numeric1 unique values
0 missing
FCFP4_1024b13numeric1 unique values
0 missing
FCFP4_1024b373numeric1 unique values
0 missing
FCFP4_1024b130numeric1 unique values
0 missing
FCFP4_1024b374numeric2 unique values
0 missing
FCFP4_1024b131numeric1 unique values
0 missing
FCFP4_1024b375numeric1 unique values
0 missing
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0 missing
FCFP4_1024b376numeric1 unique values
0 missing
FCFP4_1024b133numeric2 unique values
0 missing
FCFP4_1024b377numeric1 unique values
0 missing
FCFP4_1024b134numeric2 unique values
0 missing
FCFP4_1024b378numeric2 unique values
0 missing
FCFP4_1024b135numeric1 unique values
0 missing
FCFP4_1024b379numeric1 unique values
0 missing
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0 missing
FCFP4_1024b38numeric1 unique values
0 missing
FCFP4_1024b137numeric1 unique values
0 missing
FCFP4_1024b380numeric2 unique values
0 missing
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0 missing
FCFP4_1024b381numeric1 unique values
0 missing
FCFP4_1024b139numeric1 unique values
0 missing
FCFP4_1024b382numeric1 unique values
0 missing
FCFP4_1024b14numeric1 unique values
0 missing
FCFP4_1024b383numeric1 unique values
0 missing
FCFP4_1024b140numeric2 unique values
0 missing
FCFP4_1024b384numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b151numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b399numeric2 unique values
0 missing
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0 missing
FCFP4_1024b4numeric2 unique values
0 missing
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0 missing
FCFP4_1024b40numeric1 unique values
0 missing
FCFP4_1024b158numeric1 unique values
0 missing
FCFP4_1024b400numeric1 unique values
0 missing
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0 missing
FCFP4_1024b402numeric1 unique values
0 missing
FCFP4_1024b16numeric1 unique values
0 missing
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0 missing
FCFP4_1024b160numeric1 unique values
0 missing
FCFP4_1024b405numeric1 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b163numeric1 unique values
0 missing
FCFP4_1024b407numeric1 unique values
0 missing
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0 missing
FCFP4_1024b408numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b41numeric2 unique values
0 missing
FCFP4_1024b167numeric1 unique values
0 missing
FCFP4_1024b410numeric1 unique values
0 missing
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0 missing
FCFP4_1024b411numeric1 unique values
0 missing
FCFP4_1024b169numeric2 unique values
0 missing
FCFP4_1024b412numeric1 unique values
0 missing
FCFP4_1024b17numeric2 unique values
0 missing
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0 missing
FCFP4_1024b171numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b187numeric2 unique values
0 missing
FCFP4_1024b188numeric1 unique values
0 missing
FCFP4_1024b189numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b2numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b220numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b224numeric1 unique values
0 missing
FCFP4_1024b225numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b255numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing

62 properties

66
Number of instances (rows) of the dataset.
412
Number of attributes (columns) of the dataset.
0
Number of distinct values of the target attribute (if it is nominal).
0
Number of missing values in the dataset.
0
Number of instances with at least one value missing.
411
Number of numeric attributes.
1
Number of nominal attributes.
7.66
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
6.69
Third quartile of kurtosis among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
99.76
Percentage of numeric attributes.
0
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-8.12
Minimum skewness among attributes of the numeric type.
0.24
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
8.12
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
2.62
Third quartile of skewness among attributes of the numeric type.
0.96
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
1.39
First quartile of kurtosis among attributes of the numeric type.
0
Third quartile of standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
7.17
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
0.15
Mean of means among attributes of the numeric type.
-1.83
First quartile of skewness among attributes of the numeric type.
0.5
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0
First quartile of standard deviation of attributes of the numeric type.
Entropy of the target attribute values.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Second quartile (Median) of entropy among attributes.
6.24
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
1.39
Second quartile (Median) of kurtosis among attributes of the numeric type.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
0.13
Mean skewness among attributes of the numeric type.
0
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
0.08
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
-1.69
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-1.96
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0
Second quartile (Median) of standard deviation of attributes of the numeric type.
66
Maximum kurtosis among attributes of the numeric type.
0
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.

12 tasks

1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
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