This repository has been archived by the owner on Mar 16, 2023. It is now read-only.
Package code and make notebook more reusable #3
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This PR does several things:
setup.cfg
andsetup.py
. The README now reflects how the code should be installed (this automates installingmmpdb
andnonadditivity
, so the instructions are much more simple). This makes it much easier to focus on the workflow rather than the minutae of the pre-processing, though I think that there could be some more updates to improve this further (e.g., explaining what motivates certain filtering).chembl_downloader
, so it's now easy to switch the notebook to any chembl assay as well as automatically upgrade to newer versions of ChEMBL. After a bit of work, I was able to automate reconstructing the same dataframe that was in the GZ file, so it is no longer necessary to store in version control either. Closes #1.