KEEL: A software tool to assess evolutionary algorithms for Data Mining problems (regression, classification, clustering, pattern mining and so on)

KEEL-dataset - data set description

Mutagenesis-Bonds data set

Description
Files and additional references

Description

This section describes main characteristics of the mutagenesis-bonds data set and its attributes:

General information

Mutagenesis-Bonds data set
Type	Multi instance	Origin	Real world
Features	17	(Real / Integer / Nominal)	(16 / 0 / 1)
Instances	3995	Classes	2
Missing values?			No

Attribute description

Attribute	Domain	Attribute	Domain
Bonds-bag-id	{3933, ... , 3344}	Elementtype2=cl	[0.0, 1.0]
Bondtype	[1.0, 7.0]	Elementtype2=f	[0.0, 1.0]
Charge1	[-0.533, 1.002]	Elementtype2=h	[0.0, 1.0]
Charge2	[-0.781, 1.002]	Elementtype2=i	[0.0, 1.0]
Elementtype1=br	[0.0, 1.0]	Elementtype2=n	[0.0, 1.0]
Elementtype1=c	[0.0, 1.0]	Elementtype2=o	[0.0, 1.0]
Elementtype1=h	[0.0, 1.0]	Quanta1	[1.0, 232.0]
Elementtype1=n	[0.0, 1.0]	Quanta2	[3.0, 232.0]
Elementtype2=c	[0.0, 1.0]	Class	{0, 1}

Additional information

The problem consists of predicting the mutagenicity of the molecules, that is, determining whether a molecule is mutagenic or non-mutagenic. The dataset for mutagenesis consists of 188 molecules, of which 125 are mutagenic (active) and 63 are non-mutagenic (inactive). From a MIL perspective different transformations are considered, concretely, mutagenesis-bonds representas all atom-bond tuples of a compound molecules as a bag.

Files and additional references

In this section you can download some files related to the mutagenesis-bonds data set:

The complete data set already formatted in KEEL format can be downloaded from here .
A copy of the data set already partitioned by means of a 10-folds cross validation procedure can be downloaded from here .
The header file associated to this data set can be downloaded from here .