chemprop 2.0.0rc1

Molecular Property Prediction with Message Passing Neural Networks

Chemprop v2.0.0

This is the development branch for Chemprop v2.0.0.

The v2 documentation can be found here.

There are tutorial notebooks for v2 in the examples/ directory.

A helpful transition guide from v1 to v2 can be found here. This includes a side-by-side comparison of CLI argument options, a list of which arguments will be implemented in later versions of v2, and a list of changes to default hyperparameters.

You can subscribe to our development status and notes for this version here.