Releases | Open Source Science

Scientific Software - Peer-reviewed - Python
Published by stevenshave over 2 years ago

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.

Scientific Software - Peer-reviewed - Python
Published by stevenshave over 2 years ago

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

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 calcsim and getfepops 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

Scientific Software - Peer-reviewed - Python
Published by stevenshave almost 3 years ago