Metadata-Version: 2.1
Name: chemprop
Version: 2.0.0rc1
Summary: Molecular Property Prediction with Message Passing Neural Networks
Author-email: "The Chemprop Development Team (see LICENSE.txt)" <chemprop@mit.edu>
License: MIT
Project-URL: documentation, https://chemprop.readthedocs.io/en/latest/
Project-URL: source, https://github.com/chemprop/chemprop
Project-URL: PyPi, https://pypi.org/project/chemprop/
Keywords: chemistry,machine learning,property prediction,message passing neural network,graph neural network,drug discovery
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Classifier: License :: OSI Approved :: MIT License
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# Chemprop v2.0.0

This is the development branch for Chemprop v2.0.0.

The v2 documentation can be found [here](https://chemprop.readthedocs.io/en/v2-dev/index.html).

There are tutorial notebooks for v2 in the [`examples/`](https://github.com/chemprop/chemprop/tree/v2/dev/examples) directory.

A helpful transition guide from v1 to v2 can be found [here](https://docs.google.com/spreadsheets/u/3/d/e/2PACX-1vRshySIknVBBsTs5P18jL4WeqisxDAnDE5VRnzxqYEhYrMe4GLS17w5KeKPw9sged6TmmPZ4eEZSTIy/pubhtml). 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](https://github.com/chemprop/chemprop/issues/517).
