v1.1.0

The next release of the kissim_app repository holds additional analysis

• based on the Moret profiling dataset (https://doi.org/10.1016/j.chembiol.2019.02.018)
• based on residue subsets, i.e. a DFG-in interaction-focused subset and the Martin et al. subset (https://doi.org/10.1021/ci200314j)

What's Changed

• Pin rdkit by @dominiquesydow in #50
• Fix CI fails by @dominiquesydow in #51
• Application: GRK by @dominiquesydow in #53
• Literature residue subsets by @dominiquesydow in #54
• Update kissim scripts to run residue subsets by @dominiquesydow in #56
• Remove Python 3.9 from CI by @dominiquesydow in #57
• Profiling dataset: Moret by @dominiquesydow in #52

Full Changelog: v1.0.0...v1.1.0

v1.0.0

This is the first official release of the kissim_app repository, holding all data/results — unless too large, in that case, check our zenodo entry —, scripts, and analyses.

The KiSSim dataset produced here was generated with the kissim library based on the human KLIFS dataset as of 2021-09-02.

v0.2.0

This is a pre-lease of this repository which analyszes kissim results generated with run 20210701 based on tthe KLIFS download from 20210630.

Note 1: The KLIFS and kissim datasets are not part of this repository.
Note 2: In the first full kissim_app release, the version of these datasets will be deposited on zenodo to be downloaded into a local copy of this kissim_app repository.

v0.1.0

This is a pre-release of this repository which analyzes kissim results generated with the kissim package with commit tag 39a64d4 based on the KLIFS download from 2021-01-14.

Note 1: The KLIFS and kissim datasets are not part of this repository.
Note 2: In the next kissim_app release, the new version of these datasets will be deposited on zenodo to be downloaded into a local copy of this kissim_app repository.