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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4511

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: CHEMBL4511 (TID: 100453), and it has 15 rows and 324 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

326 features

pXC50 (target)	numeric	10 unique values 0 missing
molecule_id (row identifier)	nominal	15 unique values 0 missing
ATS6m	numeric	15 unique values 0 missing
Eig01_AEA.dm.	numeric	13 unique values 0 missing
ATS6p	numeric	15 unique values 0 missing
Eig01_EA.ri.	numeric	14 unique values 0 missing
ATS6s	numeric	15 unique values 0 missing
Eig05_AEA.dm.	numeric	14 unique values 0 missing
ATS6v	numeric	15 unique values 0 missing
Eig05_EA	numeric	14 unique values 0 missing
ATS7e	numeric	15 unique values 0 missing
Eig07_AEA.bo.	numeric	13 unique values 0 missing
ATS7i	numeric	14 unique values 0 missing
GATS8m	numeric	15 unique values 0 missing
ATS7p	numeric	15 unique values 0 missing
SM02_AEA.bo.	numeric	14 unique values 0 missing
ATS7s	numeric	15 unique values 0 missing
SM03_AEA.bo.	numeric	14 unique values 0 missing
ATS7v	numeric	15 unique values 0 missing
SM04_AEA.bo.	numeric	14 unique values 0 missing
ATS8e	numeric	15 unique values 0 missing
SM13_AEA.bo.	numeric	14 unique values 0 missing
ATS8i	numeric	15 unique values 0 missing
SpAD_EA.bo.	numeric	14 unique values 0 missing
ATS8m	numeric	15 unique values 0 missing
SpDiam_AEA.dm.	numeric	13 unique values 0 missing
ATS8p	numeric	15 unique values 0 missing
SpDiam_EA.ri.	numeric	14 unique values 0 missing
ATS8s	numeric	15 unique values 0 missing
SpMax1_Bh.e.	numeric	14 unique values 0 missing
ATS8v	numeric	14 unique values 0 missing
SpMax1_Bh.m.	numeric	15 unique values 0 missing
ATSC1e	numeric	15 unique values 0 missing
SpMax3_Bh.m.	numeric	15 unique values 0 missing
ATSC1i	numeric	15 unique values 0 missing
SpMax3_Bh.v.	numeric	12 unique values 0 missing
ATSC1p	numeric	15 unique values 0 missing
SpMax_AEA.dm.	numeric	13 unique values 0 missing
ATSC1s	numeric	15 unique values 0 missing
SpMax_EA.ri.	numeric	14 unique values 0 missing
ATSC1v	numeric	15 unique values 0 missing
ATS1m	numeric	15 unique values 0 missing
ATSC2e	numeric	15 unique values 0 missing
ATS2m	numeric	15 unique values 0 missing
ATSC2i	numeric	15 unique values 0 missing
ATS2v	numeric	15 unique values 0 missing
ATSC2p	numeric	15 unique values 0 missing
ATS3v	numeric	15 unique values 0 missing
ATSC2s	numeric	15 unique values 0 missing
ATS4m	numeric	15 unique values 0 missing
ATSC2v	numeric	15 unique values 0 missing
ATS5m	numeric	14 unique values 0 missing
ATSC3e	numeric	15 unique values 0 missing
ATSC1m	numeric	15 unique values 0 missing
ATSC3i	numeric	15 unique values 0 missing
ATSC2m	numeric	15 unique values 0 missing
ATSC3m	numeric	15 unique values 0 missing
BBI	numeric	12 unique values 0 missing
ATSC3p	numeric	15 unique values 0 missing
Eig02_AEA.bo.	numeric	8 unique values 0 missing
ATSC3s	numeric	15 unique values 0 missing
Eig02_AEA.dm.	numeric	11 unique values 0 missing
ATSC3v	numeric	15 unique values 0 missing
Eig02_AEA.ed.	numeric	11 unique values 0 missing
ATSC4e	numeric	14 unique values 0 missing
Eig02_AEA.ri.	numeric	11 unique values 0 missing
ATSC4i	numeric	15 unique values 0 missing
Eig02_EA	numeric	10 unique values 0 missing
ATSC4m	numeric	15 unique values 0 missing
Eig02_EA.bo.	numeric	8 unique values 0 missing
ATSC4p	numeric	15 unique values 0 missing
Eig02_EA.ed.	numeric	12 unique values 0 missing
ATSC4s	numeric	15 unique values 0 missing
Eig02_EA.ri.	numeric	9 unique values 0 missing
ATSC4v	numeric	15 unique values 0 missing
Eig04_AEA.bo.	numeric	14 unique values 0 missing
ATSC5e	numeric	15 unique values 0 missing
Eig04_AEA.ri.	numeric	15 unique values 0 missing
ATSC5i	numeric	14 unique values 0 missing
Eig04_EA.bo.	numeric	14 unique values 0 missing
ATSC5m	numeric	15 unique values 0 missing
Eig04_EA.ed.	numeric	14 unique values 0 missing
ATSC5p	numeric	15 unique values 0 missing
Eig04_EA.ri.	numeric	15 unique values 0 missing
ATSC5s	numeric	15 unique values 0 missing
Eig05_AEA.ed.	numeric	13 unique values 0 missing
ATSC5v	numeric	15 unique values 0 missing
Eig05_AEA.ri.	numeric	13 unique values 0 missing
ATSC6e	numeric	15 unique values 0 missing
Eig05_EA.ed.	numeric	12 unique values 0 missing
ATSC6i	numeric	15 unique values 0 missing
Eig05_EA.ri.	numeric	14 unique values 0 missing
ATSC6m	numeric	15 unique values 0 missing
Eig07_EA.ed.	numeric	14 unique values 0 missing
ATSC6p	numeric	15 unique values 0 missing
Eig10_AEA.dm.	numeric	14 unique values 0 missing
ATSC6s	numeric	15 unique values 0 missing
Eig10_AEA.ed.	numeric	10 unique values 0 missing
ATSC6v	numeric	15 unique values 0 missing
Eig10_AEA.ri.	numeric	7 unique values 0 missing
ATSC7e	numeric	15 unique values 0 missing
Eig10_EA	numeric	11 unique values 0 missing
ATSC7i	numeric	15 unique values 0 missing
Eig10_EA.ed.	numeric	12 unique values 0 missing
ATSC7m	numeric	15 unique values 0 missing
Eig10_EA.ri.	numeric	7 unique values 0 missing
ATSC7p	numeric	15 unique values 0 missing
GATS3m	numeric	14 unique values 0 missing
ATSC7s	numeric	15 unique values 0 missing
GGI5	numeric	13 unique values 0 missing
ATSC7v	numeric	15 unique values 0 missing
GMTIV	numeric	14 unique values 0 missing
ATSC8e	numeric	15 unique values 0 missing
MATS1v	numeric	12 unique values 0 missing
ATSC8i	numeric	15 unique values 0 missing
MPC02	numeric	12 unique values 0 missing
ATSC8m	numeric	15 unique values 0 missing
MW	numeric	13 unique values 0 missing
ATSC8p	numeric	15 unique values 0 missing
MWC03	numeric	14 unique values 0 missing
ATSC8s	numeric	15 unique values 0 missing
MWC04	numeric	14 unique values 0 missing
ATSC8v	numeric	15 unique values 0 missing
MWC05	numeric	14 unique values 0 missing
BAC	numeric	11 unique values 0 missing
ON0	numeric	14 unique values 0 missing
BIC0	numeric	12 unique values 0 missing
piID	numeric	14 unique values 0 missing
BIC1	numeric	13 unique values 0 missing
piPC02	numeric	14 unique values 0 missing
BIC2	numeric	14 unique values 0 missing
piPC05	numeric	14 unique values 0 missing
BIC3	numeric	12 unique values 0 missing
piPC06	numeric	14 unique values 0 missing
BIC4	numeric	11 unique values 0 missing
piPC07	numeric	14 unique values 0 missing
BIC5	numeric	11 unique values 0 missing
piPC10	numeric	14 unique values 0 missing
BID	numeric	9 unique values 0 missing
SM02_AEA.ed.	numeric	13 unique values 0 missing
SM02_AEA.ri.	numeric	14 unique values 0 missing
SM02_EA	numeric	12 unique values 0 missing
SM02_EA.bo.	numeric	14 unique values 0 missing
SM02_EA.ed.	numeric	13 unique values 0 missing
SM02_EA.ri.	numeric	15 unique values 0 missing
SM03_AEA.ed.	numeric	14 unique values 0 missing
SM03_EA.bo.	numeric	10 unique values 0 missing
SM03_EA.ri.	numeric	13 unique values 0 missing
SM04_AEA.dm.	numeric	11 unique values 0 missing
SM04_EA	numeric	14 unique values 0 missing
SM04_EA.bo.	numeric	14 unique values 0 missing
SM04_EA.ri.	numeric	15 unique values 0 missing
SM05_AEA.bo.	numeric	14 unique values 0 missing
SM05_AEA.ri.	numeric	12 unique values 0 missing
SM05_EA.bo.	numeric	13 unique values 0 missing
SM05_EA.ri.	numeric	15 unique values 0 missing
SM06_AEA.bo.	numeric	14 unique values 0 missing
SM06_EA.ri.	numeric	15 unique values 0 missing
SM07_AEA.bo.	numeric	14 unique values 0 missing
SM07_EA.bo.	numeric	14 unique values 0 missing
SM07_EA.ri.	numeric	15 unique values 0 missing
SM08_AEA.bo.	numeric	14 unique values 0 missing
SM08_EA.ri.	numeric	15 unique values 0 missing
SM09_EA.bo.	numeric	14 unique values 0 missing
SM09_EA.ri.	numeric	15 unique values 0 missing
SM10_AEA.bo.	numeric	10 unique values 0 missing
SM10_EA.bo.	numeric	14 unique values 0 missing
SM10_EA.ri.	numeric	15 unique values 0 missing
SM11_AEA.dm.	numeric	12 unique values 0 missing
SM11_EA.bo.	numeric	14 unique values 0 missing
SM11_EA.ri.	numeric	15 unique values 0 missing
SM12_AEA.ri.	numeric	8 unique values 0 missing
SM12_EA.bo.	numeric	14 unique values 0 missing
SM12_EA.ri.	numeric	15 unique values 0 missing
SM13_AEA.dm.	numeric	14 unique values 0 missing
SM13_EA.bo.	numeric	14 unique values 0 missing
SM13_EA.ri.	numeric	14 unique values 0 missing
SM14_AEA.dm.	numeric	12 unique values 0 missing
SM14_AEA.ri.	numeric	14 unique values 0 missing
SM14_EA.bo.	numeric	14 unique values 0 missing
SM14_EA.ri.	numeric	15 unique values 0 missing
SM15_EA.bo.	numeric	12 unique values 0 missing
SM15_EA.ri.	numeric	15 unique values 0 missing
SMTIV	numeric	14 unique values 0 missing
SpAD_AEA.bo.	numeric	14 unique values 0 missing
SpAD_AEA.dm.	numeric	15 unique values 0 missing
SpAD_AEA.ed.	numeric	14 unique values 0 missing
SpAD_AEA.ri.	numeric	15 unique values 0 missing
SpAD_EA	numeric	14 unique values 0 missing
SpAD_EA.ed.	numeric	14 unique values 0 missing
SpAD_EA.ri.	numeric	15 unique values 0 missing
SPI	numeric	13 unique values 0 missing
SpMAD_AEA.dm.	numeric	15 unique values 0 missing
SpMax1_Bh.v.	numeric	13 unique values 0 missing
SpMax2_Bh.e.	numeric	10 unique values 0 missing
SpMax2_Bh.i.	numeric	7 unique values 0 missing
SpMax5_Bh.s.	numeric	14 unique values 0 missing
SRW04	numeric	14 unique values 0 missing
SRW06	numeric	14 unique values 0 missing
SRW08	numeric	14 unique values 0 missing
X2	numeric	14 unique values 0 missing
X4v	numeric	15 unique values 0 missing
ZM1MulPer	numeric	14 unique values 0 missing
ZM1Per	numeric	14 unique values 0 missing
ZM1V	numeric	14 unique values 0 missing
ZM2	numeric	14 unique values 0 missing
ZM2Kup	numeric	15 unique values 0 missing
ZM2Mad	numeric	15 unique values 0 missing
ZM2MulPer	numeric	14 unique values 0 missing
ZM2Per	numeric	14 unique values 0 missing
ZM2V	numeric	12 unique values 0 missing
AMW	numeric	13 unique values 0 missing
ATS3m	numeric	15 unique values 0 missing
ATS7m	numeric	15 unique values 0 missing
DLS_cons	numeric	7 unique values 0 missing
Eig01_EA.bo.	numeric	10 unique values 0 missing
Eig04_AEA.ed.	numeric	12 unique values 0 missing
Eig04_EA	numeric	14 unique values 0 missing
Eig05_AEA.bo.	numeric	11 unique values 0 missing
Eig05_EA.bo.	numeric	12 unique values 0 missing
Eig07_AEA.dm.	numeric	15 unique values 0 missing
Eig07_AEA.ed.	numeric	14 unique values 0 missing
Eig07_AEA.ri.	numeric	15 unique values 0 missing
Eig07_EA	numeric	14 unique values 0 missing
Eig07_EA.bo.	numeric	13 unique values 0 missing
Eig08_EA	numeric	11 unique values 0 missing
Eig13_AEA.ed.	numeric	9 unique values 0 missing
Eig13_AEA.ri.	numeric	11 unique values 0 missing
Eig13_EA.ed.	numeric	7 unique values 0 missing
Eig13_EA.ri.	numeric	10 unique values 0 missing
Eta_alpha	numeric	13 unique values 0 missing
Eta_B	numeric	12 unique values 0 missing
GATS2m	numeric	14 unique values 0 missing
GATS3s	numeric	15 unique values 0 missing
GGI1	numeric	8 unique values 0 missing
GGI10	numeric	12 unique values 0 missing
GGI8	numeric	11 unique values 0 missing
Infective.80	numeric	2 unique values 0 missing
LLS_02	numeric	4 unique values 0 missing
MATS1p	numeric	15 unique values 0 missing
piPC01	numeric	9 unique values 0 missing
SCBO	numeric	9 unique values 0 missing
SM02_AEA.dm.	numeric	11 unique values 0 missing
SM08_AEA.ri.	numeric	7 unique values 0 missing
SM08_EA.bo.	numeric	14 unique values 0 missing
SM11_AEA.ri.	numeric	10 unique values 0 missing
SM12_AEA.bo.	numeric	14 unique values 0 missing
SM15_AEA.bo.	numeric	14 unique values 0 missing
SM15_AEA.ri.	numeric	12 unique values 0 missing
SpDiam_EA.bo.	numeric	10 unique values 0 missing
SpMax1_Bh.i.	numeric	13 unique values 0 missing
SpMax4_Bh.p.	numeric	12 unique values 0 missing
SpMax5_Bh.e.	numeric	12 unique values 0 missing
SpMax5_Bh.m.	numeric	15 unique values 0 missing
SpMax5_Bh.p.	numeric	11 unique values 0 missing
SpMax5_Bh.v.	numeric	12 unique values 0 missing
SpMax_EA.bo.	numeric	10 unique values 0 missing
SpMin1_Bh.p.	numeric	14 unique values 0 missing
SpMin2_Bh.p.	numeric	11 unique values 0 missing
SpMin2_Bh.v.	numeric	12 unique values 0 missing
SpMin5_Bh.e.	numeric	11 unique values 0 missing
SpMin5_Bh.i.	numeric	11 unique values 0 missing
XMOD	numeric	15 unique values 0 missing
ALOGP	numeric	15 unique values 0 missing
ALOGP2	numeric	15 unique values 0 missing
CENT	numeric	14 unique values 0 missing
Chi1_AEA.bo.	numeric	13 unique values 0 missing
Chi1_AEA.dm.	numeric	13 unique values 0 missing
Chi1_AEA.ed.	numeric	13 unique values 0 missing
Chi1_AEA.ri.	numeric	13 unique values 0 missing
Chi1_EA	numeric	13 unique values 0 missing
DBI	numeric	11 unique values 0 missing
Eig03_AEA.dm.	numeric	13 unique values 0 missing
Eig06_AEA.dm.	numeric	13 unique values 0 missing
GATS1m	numeric	15 unique values 0 missing
GATS1p	numeric	15 unique values 0 missing
GATS1v	numeric	15 unique values 0 missing
GATS7m	numeric	15 unique values 0 missing
MATS1e	numeric	15 unique values 0 missing
MATS1m	numeric	13 unique values 0 missing
MATS5v	numeric	14 unique values 0 missing
MATS6v	numeric	15 unique values 0 missing
S0K	numeric	12 unique values 0 missing
SpMAD_AEA.ri.	numeric	13 unique values 0 missing
SpMax3_Bh.p.	numeric	10 unique values 0 missing
SpMax5_Bh.i.	numeric	13 unique values 0 missing
SpMin4_Bh.e.	numeric	14 unique values 0 missing
SpMin4_Bh.i.	numeric	13 unique values 0 missing
SpMin4_Bh.v.	numeric	12 unique values 0 missing
SpMin5_Bh.p.	numeric	13 unique values 0 missing
SpMin5_Bh.v.	numeric	12 unique values 0 missing
Uindex	numeric	14 unique values 0 missing
MATS1s	numeric	14 unique values 0 missing
GATS8i	numeric	15 unique values 0 missing
MATS7m	numeric	14 unique values 0 missing
SpMAD_AEA.ed.	numeric	14 unique values 0 missing
SpMin5_Bh.m.	numeric	15 unique values 0 missing
AAC	numeric	12 unique values 0 missing
AECC	numeric	14 unique values 0 missing
AMR	numeric	15 unique values 0 missing
ARR	numeric	9 unique values 0 missing
ATS1e	numeric	13 unique values 0 missing
ATS1i	numeric	12 unique values 0 missing
ATS1p	numeric	14 unique values 0 missing
ATS1s	numeric	15 unique values 0 missing
ATS1v	numeric	14 unique values 0 missing
ATS2e	numeric	15 unique values 0 missing
ATS2i	numeric	14 unique values 0 missing
ATS2p	numeric	15 unique values 0 missing
ATS2s	numeric	15 unique values 0 missing
ATS3e	numeric	15 unique values 0 missing
ATS3i	numeric	15 unique values 0 missing
ATS3p	numeric	15 unique values 0 missing
ATS3s	numeric	15 unique values 0 missing
ATS4e	numeric	15 unique values 0 missing
ATS4i	numeric	15 unique values 0 missing
ATS4p	numeric	15 unique values 0 missing
ATS4s	numeric	15 unique values 0 missing
ATS4v	numeric	15 unique values 0 missing
ATS5e	numeric	15 unique values 0 missing
ATS5i	numeric	13 unique values 0 missing
ATS5p	numeric	15 unique values 0 missing
ATS5s	numeric	14 unique values 0 missing
ATS5v	numeric	15 unique values 0 missing
ATS6e	numeric	15 unique values 0 missing
ATS6i	numeric	14 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

326

Number of attributes (columns) of the dataset.

NumberOfClasses

Number of distinct values of the target attribute (if it is nominal).

NumberOfMissingValues

Number of missing values in the dataset.

NumberOfInstancesWithMissingValues

Number of instances with at least one value missing.

NumberOfNumericFeatures

325

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.17

Second quartile (Median) of standard deviation of attributes of the numeric type.

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.97

Minimum kurtosis among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

14.92

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.1

Minimum of means among attributes of the numeric type.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

1.42

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

49267.6

Maximum of means among attributes of the numeric type.

MinMutualInformation

Minimal mutual information between the nominal attributes and the target attribute.

PercentageOfNumericFeatures

99.69

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

9.41

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

Maximum mutual information between the nominal attributes and the target attribute.

MinNominalAttDistinctValues

The minimal number of distinct values among attributes of the nominal type.

PercentageOfSymbolicFeatures

0.31

Percentage of nominal attributes.

Quartile3MutualInformation

Third quartile of mutual information between the nominal attributes and the target attribute.

MaxNominalAttDistinctValues

The maximum number of distinct values among attributes of the nominal type.

MinSkewnessOfNumericAtts

-3.03

Minimum skewness among attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.81

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

3.86

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1KurtosisOfNumericAtts

-0.98

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.55

Third quartile of standard deviation of attributes of the numeric type.

MaxStdDevOfNumericAtts

15718.48

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

2.5

First quartile of means among attributes of the numeric type.

StdvNominalAttDistinctValues

Standard deviation of the number of distinct values among attributes of the nominal type.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MutualInformation

First quartile of mutual information between the nominal attributes and the target attribute.

MeanKurtosisOfNumericAtts

0.46

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1SkewnessOfNumericAtts

-0.18

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

264.27

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.11

First quartile of standard deviation of attributes of the numeric type.

AutoCorrelation

0.25

Average class difference between consecutive instances.

MeanMutualInformation

Average mutual information between the nominal attributes and the target attribute.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

ClassEntropy

Entropy of the target attribute values.

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

Quartile2KurtosisOfNumericAtts

0.09

Second quartile (Median) of kurtosis among attributes of the numeric type.

Dimensionality

21.73

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

Average number of distinct values among the attributes of the nominal type.

Quartile2MeansOfNumericAtts

4.3

Second quartile (Median) of means among attributes of the numeric type.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

MeanSkewnessOfNumericAtts

0.24

Mean skewness among attributes of the numeric type.

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

76.97

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.33