2023.05.1

[dominiquesydow]

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 T002: Fix usage of deprecated pandas function #331
• T004/T007/T022: Updated fingerprint generator by @hamzaibrahim21 in T07: Fix fingerprint generator error #361 T007/22: Switch to fingerpring generator #348 and @greglandrum in T004: Switch to use fingerprint generators #330
• T008: is working again, since Ligand Expo website is back online
• T011: delete deprecated web scraping for image URL by @dominiquesydow in T011: Delete deprecated webscraping for image URL #322
• T018: fix and update notebook by @Armin-Ariamajd in T018: deprecation warnings and images not showing (#334) #350
• T019: template bug fix by @schallerdavid and @mbackenkoehler in T019: Fix "No template found for residue 444 (03P)" #308
• T020: updated deprecated code by @dominiquesydow in T020: update deprecated code fix broken ci #363
• T023: fix deprecated link by @t-kimber in T023: Fix link to FDA approved kinase inhibitors. #324
• For all notebooks: update deprecated links by @hamzaibrahim21 in Fix dead links #341
• Remove local directories in outputs by @mbackenkoehler in Replace home directories in output by ~ #353

Environment

• Switch to linkinator by @mbackenkoehler in Docs CI: switch to linkinator #335
• Update pytest for new pandas version by @mbackenkoehler in Fixing pytest nbval fails #332
• CI: Update actions/checkout from v2 to v3 and use mambaforge instead of mamba as resolver by @dominiquesydow in CI fails again with un-descriptive conda error message #323
• Updated environment: RDKit version 2022.09.1, pandas version 2.0.0

Docs

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

New Contributors - Thanks!

• @mbackenkoehler
• @hamzaibrahim21
• @PaulaKramer

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This discussion was created from the release 2023.05.1.