0.4.2-beta

Adding a crucial yet missing column - honestly surprised that I had missed it...

0.4.1

Contains fundamental fixes for data integrity - previous database schema had conflicts between Ligand models + Compound models

What's Changed

• Model changes by @TJGorrie in #28

Full Changelog: 0.4.0-beta...0.4.1-beta

Update for XCR

• Crystals -> compounds M2M
• BadAtoms one row per entry
• BadAtoms only linked to ligands
• Target has pipeline parameters to control behaviour of downstream analysis

Add fields for compound deactivation tracking

Track when bl staff remove a compound in a library plate from active service 🚀

Fix actions and auto-version pypi release

Merge pull request #11 from xchem/actions-fixes

Update autogeneration files code

Update all models for integration with XChemSPA

Update all models for integration with XChemSPA

0.2.2-beta

Updated description in setup.py

First release of xcdb

First release of stand-alone xcdb code to test pypi release