OpenFEPOPS v1.8.2

• Updated requirements

OpenFEPOPS v1.8.1

Addresses reviewer comments with an aim to publish OpenFEPOPS in the Journal of Open Source Software.

What's Changed

• Small expansion to the paper to clarify acronyms, how averaged AUROC scores were calculated, and succinctly compare similarity method performance.
• Removed the term macro from mention of averaging in README.md, online docs and paper.
• Fixed a pip install dependency error in which the old RDKit package "rdkit-pypi" was listed in requirements instead of the new "rdkit" name.

OpenFEPOPS v1.8.0

Addresses reviewer comments with an aim to publish OpenFEPOPS in the Journal of Open Source Software.

What's Changed

• Numerous documentation improvements (both online generated docs and in README.md)
• Refactored small classes into a utils submodule
• Fixed bug whereby FEPOP features were not scaled before application of k-medoids
• Added functionality to output results of calc_sim and get_fepops command line arguments to JSON files
• Added CI workflow which runs tests on commit to repo
• Updated pip and conda install dependencies
• Added fepops[dev] install options
• Updated publication with further details on how FEPOPS features are calculated