💻 CLI

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

aidsorb

For creating, preparing and visualizing input representations.

Subcommand	Short description
create	Create input representations from a directory of structures.
prepare	Split datat into train, validation and test sets.
visualize	Visualize input representations.

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