sf.apps.data

Data module providing pre-calculated datasets from GBS simulations.

GBS samples

The following datasets of GBS samples are available:

Planted()	A random 30-node graph containing a dense 10-node subgraph planted inside [5].
TaceAs()	Binding interaction graph for the TACE-AS complex [9].
PHat()	Random graph created using the p-hat generator of [4].
Mutag0()	First graph of the MUTAG dataset.
Mutag1()	Second graph of the MUTAG dataset.
Mutag2()	Third graph of the MUTAG dataset.
Mutag3()	Fourth graph of the MUTAG dataset.
Formic()	Zero temperature formic acid.
Water(t)	Vibrational dynamics of the water molecule.
Pyrrole(t)	Vibrational dynamics of the pyrrole molecule.

See also

GBS datasets

The sample submodule contains the base GraphDataset, MoleculeDataset, and SampleDataset classes from which these datasets inherit.

sample

Submodule for sample datasets and their base classes.

GBS feature vectors

For use with the similarity module, the following pre-calculated feature vectors of graph datasets are provided:

MUTAG()	Exactly-calculated feature vectors of the 188 graphs in the MUTAG dataset.
QM9Exact()	Exactly-calculated feature vectors of 1100 randomly-chosen molecules from the QM9 dataset.
QM9MC()	Monte-Carlo estimated feature vectors of 1100 randomly-chosen molecules from the QM9 dataset.

The feature submodule contains the base FeatureDataset class from which these datasets inherit.

feature

Submodule for feature vector datasets and their base classes.

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