Releases: volkamerlab/ratar
Releases · volkamerlab/ratar
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.