Michael Plainer
Michael Plainer
Hey, Thank you for your question. We have used only the proteins present in PDBBind v2020. So this should be the cutoff.
Thank you for posting this issue. Would you have the full stack trace? I haven't worked on this codebase for quite a while.
I would like to chip in here because this is something I (and a lot of other data scientists/researchers) need. As @PhilipVinc already said, a typical use case is to...
A very rudimentary version would be to have the following dependencies based on [PEP508](https://peps.python.org/pep-0508/) ```toml dependencies = [ "jax; platform_system == 'Darwin'", "jax[cuda]; platform_system != 'Darwin'", ] ``` But this...