v0.2.0

What's Changed

• Python support >= 3.8 by @dominiquesydow in #17
• Update CI schedule to Mondays 3 am UTC by @dominiquesydow in #18
• Update black formatting (23.3.0) & pandas API (2.0.0) by @dominiquesydow in #19

Full Changelog: v0.1.0...v0.2.0

v0.1.0

This is the first pre-release of the ratar package. At this point we can:

• Read binding sites (MOL2 files that contain only the binding site).
• Encode binding sites:
  • Define different representatives, i.e. CA, pseudocenter atoms, or pseudocenters (mean of pseudocenter atoms), and different physicochemical properties associated with atoms, i.e. None, Z-scale z1, or Z-scales z1-z3. This leads to 3D, 4D, or 6D vectors per representative.
  • Calculate reference points based on representatives as defined in Electroshape.
  • Calculate distances between all representatives and all reference points.
• Compare binding sites.

Please check out the API in this tutorial and find a list of TODOs in #13.