2023.05.1

This release

• fixes notebooks that broke since the 2022.09.01 release
• includes an updated environment for all talktorials
• updates the fingerprint generator from RDKit in all talktorials
• includes T008 and T019 in CI again
• cleans up and syncs TeachOpenCADD documentation and README
• updates GHA configs in order to solve undescriptive conda fails

More details are below.

What’s changed

Fixes

Notebooks

• T002: fix deprecated pandas functions by @mbackenkoehler in #331
• T004/T007/T022: Updated fingerprint generator by @hamzaibrahim21 in #361 #348 and @greglandrum in #330
• T008: is working again, since Ligand Expo website is back online
• T011: delete deprecated web scraping for image URL by @dominiquesydow in #322
• T018: fix and update notebook by @Armin-Ariamajd in #350
• T019: template bug fix by @schallerdavid and @mbackenkoehler in #308
• T020: updated deprecated code by @dominiquesydow in #363
• T023: fix deprecated link by @t-kimber in #324
• For all notebooks: update deprecated links by @hamzaibrahim21 in #341
• Remove local directories in outputs by @mbackenkoehler in #353

Environment

• Switch to linkinator by @mbackenkoehler in #335
• Update pytest for new pandas version by @mbackenkoehler in #332
• CI: Update actions/checkout from v2 to v3 and use mambaforge instead of mamba as resolver by @dominiquesydow in #323
• Updated environment: RDKit version 2022.09.1, pandas version 2.0.0

Docs

• Update TeachOpenCADD website (docs) and repo README by @dominiquesydow in #315
• README: Link to new website pages by @dominiquesydow in #317

New Contributors - Thanks!

• @mbackenkoehler
• @hamzaibrahim21
• @PaulaKramer