CLI

There are two available commands: aidsorb and aidsorb-lit.

aidsorb

For creating, preparing and visualizing molecular point clouds.

Subcommand	Short description
create	Create point clouds from a directory containing structures.
prepare	Split point clouds into train, validation and test sets.
visualize	Visualize point cloud of a structure.

For more information:

$ aidsorb [<subcommand>] --help

aidsorb-lit

For the deep learning part.

Subcommand	Short description
fit	Train a DL architecture.
validate	Evaluate the model on the validation set.
test	Evaluate the model on the test set.
predict	Currently, not available (see TODO).

For more information:

$ aidsorb-lit [<subcommand>] --help