Command Line Tutorial

Chemprop may be invoked from the command line using the following command:

$ chemprop COMMAND [ARGS]

where COMMAND is one of the following:

• train: Train a model.

• predict: Make predictions with a trained model.

• convert: Convert a trained Chemprop model from v1 to v2.

and ARGS are command-specific arguments. To see the arguments for a specific command, run:

$ chemprop COMMAND --help

For example, to see the arguments for the train command, run:

$ chemprop train --help

To enable logging, specify --log <path/to/logfile> or --logfile <path/to/logfile>, where <path/to/logfile> is the desired path to which the logfile should be written; if unspecified, the log will be written to chemprop_logs. If more detailed debugging information is required, specify -v, -vv, or -vvv (in increasing order of detail).

Chemprop is built on top of Lightning, which has support for training and predicting on GPUs. Relevant CLI flags include –accelerator and –devices. See the Lightning documentation and CLI reference for more details.

For more details on each command, see the corresponding section below:

• Training

• Prediction

• Conversion

The following features are not yet implemented, but will soon be included in a future release:

• hyperopt: Perform hyperparameter optimization.

• interpret: Interpret model predictions.

• fingerprint: Use a trained model to compute a learned representation.