CLI

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

aidsorb

For creating, preparing and visualizing molecular point clouds.

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

For more information:

$ aidsorb [<subcommand>] --help

aidsorb-lit

For the deep learning part.

Subcommand	Short description
fit	Run the full optimization routine.
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