search

RelationRx / pyrelational

pyrelational is a python active learning library for rapidly implementing active learning pipelines from data management, model development (and Bayesian approximation), to creating novel active learning strategies.
https://pyrelational.readthedocs.io
Apache License 2.0
153 stars 13 forks source link

Synthetic data used in AIAU study #163

Closed paulmorio closed 2 weeks ago

paulmorio commented 7 months ago

What is the goal of this PR?

The PR adds a new dataset as used in the AIAU study, with accompanying test.

paulmorio commented 6 months ago

Pinning rdkit to 2023.9.5 passes the mypy check caused by an issue with stub generation in 2023.9.6 of rdkit (https://github.com/OpenFreeEnergy/openfe/pull/733).

I suggest taking this for now, putting an issue to unpin the rdkit once they have fixed it.