Update requirements.txt to avoid pyyaml 3.12 incompatible versions

VlachosGroup / AIMSim

A Python toolbox to work with molecular similarity

MIT License

32 stars 4 forks source link

Closed JacksonBurns closed 1 year ago

JacksonBurns commented 1 year ago

Blocked by RDKit:

JacksonBurns commented 1 year ago

Latest versions of RDKit support Python 3.12, re-running CI.

JacksonBurns commented 1 year ago

RDKit is compatible, but now padelpy has a bug, see:

JacksonBurns commented 1 year ago

New version of padelpy out with my bug fix, re-running CI