Python Module Tutorials

Chemprop may be used in python scripts, allowing for greater flexibility and control than the CLI. We recommend first looking through some of the worked examples to get an overview of the workflow. Then further details about the creation, customization, and use of Chemprop modules can be found in the following module tutorials:

Data Modules:

• Datapoints

• Datasets

• Dataloaders

• Data splitting

Featurization Modules:

• Atom featurizers

• Bond featurizers

• Molecule MolGraph featurizers

• Reaction MolGraph featurizers

• Molecule featurizers

Model Modules:

• Chemprop MPNN models

• Message passing

• Aggregation

• Predictors

• Multicomponent models

Other module and workflow tutorials:

• Activation

• Loss functions

• Metrics

• Saving and loading models

• Ensembling

• Scaling inputs and outputs