Pre-trained reaction models

Repo containing pre-trained reactions models wrapped with syntheseus.

❗ Note:

This repository is largely superseded by the syntheseus-retro-star-benchmark package. It is recommended to use this instead.

Development

Main dependency is syntheseus, everything else depends on the specific reaction model.

Use pre-commit to enforce formatting, large file checks, etc.

If not already installed in your environment, run:

conda install pre-commit

To install the precommit hooks:

pre-commit install

Now a series of useful checks will be run before any commit.

Run tests with:

python -m pytest tests/