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KEEL-dataset - data set description

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

General information

Mutagenesis-Bonds data set
TypeMulti instanceOriginReal world
Features 17(Real / Integer / Nominal)(16 / 0 / 1)
Instances3995 Classes2
Missing values?No

Attribute description

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.

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 herezip.gif.
  • A copy of the data set already partitioned by means of a 10-folds cross validation procedure can be downloaded from herezip.gif.
  • The header file associated to this data set can be downloaded from heretxt.png.

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