Featurizers

Inspired by the DGL-LifeSci featurizer, the AtomFeaturizer and BondFeaturizer allow for flexible molecule featurization using a list of feature names respectively. This gives the user the room to customize the featurization step using any arbitrary combination of the in-build feature functions.

Additionally, the classes offer the option of extending the featurizer with a new function.

Feature Functions

This is the collection of feature functions that can be used in the featurization (or separately).