Irfan Alibay

Todo based on today's discussion - based on the discrepancies mentioned, we need to triple check that the affinity data is correct. I'll try to get this done over the...

This might be a bit tedious, but what about dropping the individual datasets on zenodo? That way updates to the datasets are independent from updates to this repo, also adding...

Related to this - in yesterday's F@H alchemy call @jchodera mentioned the potential need for folks like Perses to be able to grab the data from this repo for their...

@dfhahn could you better explain what you're thinking here? There appears to be pseudo roundtrip tests in `test_utils.py` but I'm probably missing something obvious.

Just wanted to comment here, support for writing out ITP files would be hugely helpful from the OpenFE standpoint. Without them it becomes quasi-impossible to do topology-based alchemical transformations in...

I feel like someone at some time gave me a pretty good overview of they process for doing warnings and it was great - I'll have a dig around for...

So I've been playing with getting 3.2 to work (in light of #19 and a possible switch to using AnalysisBase). Unfortunately it looks like quite a few things have changed...

@orbeckst So I think we're at step 3 on the proposed schedule timeline. I don't know how you would feel about doing a release now-ish before moving on to propka...

> You can always do a PR against PROPKA and I can review it there if anything needs fixing in PROPKA (like the ability to use streams) – I am...

With `run.single` and `read_molecule_file` fixed in propka's dev branch switching the current code to use propka 3.2 is quite trivial. I _think_ it's just a case of renaming `resNumb` to...