gninatorch.setup module

Utility functions to setup training and inference.

gninatorch.setup.setup_example_provider(examples_file, args: Namespace, training: bool = True) → ExampleProvider

Setup molgrid.ExampleProvider based on command line arguments.

Parameters

• examples_file (str) – File with examples (.types file)

• args (argparse.Namespace) – Command line arguments

• train (bool) – Flag to distinguis between training and inference

Returns

Initialized molgrid.ExampleProvider

Return type

molgrid.ExampleProvider

Notes

For inference (training=False), the data set is not balanced, stratified, nor shuffled.

gninatorch.setup.setup_grid_maker(args) → GridMaker

Setup molgrid.ExampleProvider and molgrid.GridMaker based on command line arguments.

Parameters

args – Command line arguments

Returns

Initialized molgrid.GridMaker

Return type

molgrid.GridMaker