[2023.05.1-base] CI fixes and other housekeeping - Githubissues

volkamerlab / teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

https://projects.volkamerlab.org/teachopencadd

Creative Commons Attribution 4.0 International

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[2023.05.1-base] CI fixes and other housekeeping #345

Closed mbackenkoehler closed 1 year ago

mbackenkoehler commented 1 year ago

Description

CI fixes and other housekeeping of current master branch.

Todos

[x] changing the sphinx link checker to linkinator
[x] adjust notebooks to new pandas new representation string
[x] fixing T018
[x] rerun all notebooks https://github.com/volkamerlab/teachopencadd/pull/355
[x] check appearance for occurences of rdkit molecules in pandas dataframes
[x] check all notebooks for warnings, e.g. deprecations
[x] Fingerprint generation changes (redundant work in #330 and #348)
[x] #360
[x] #361
[x] #353
[x] #308
[x] https://github.com/volkamerlab/teachopencadd/pull/362
[x] https://github.com/volkamerlab/teachopencadd/pull/363
[x] #364
[x] remove temporary CI triggers

Status

[x] Ready to go

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mbackenkoehler commented 1 year ago

Current CI failure due to a 500 HTTP code. Maybe this works again soon.