search

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
713 stars 197 forks source link

T002: Fix usage of deprecated pandas function #331

Closed mbackenkoehler closed 1 year ago

mbackenkoehler commented 1 year ago

This fixes the use of the deprecated append in the plotting function.

See issue #328

review-notebook-app[bot] commented 1 year ago

Check out this pull request on  ReviewNB

See visual diffs & provide feedback on Jupyter Notebooks.

Powered by ReviewNB

mbackenkoehler commented 1 year ago

Merging this solves #328

mbackenkoehler commented 1 year ago

The screenshot in #334 is from a fresh local install using devtools/test_env.yml. So it should be rdkit 2021.09.5 https://github.com/volkamerlab/teachopencadd/blob/3c6230d11fcd40ba8abcf3f81ec0472b314ef7bd/devtools/test_env.yml#L32

AndreaVolkamer commented 1 year ago

This is an issue @greglandrum pointed us to and provided a solution for it, we need to insert this line after adding the molecule column to the dataframe: PandasTools.RenderImagesInAllDataFrames(True) It is part of PR #330.

mbackenkoehler commented 1 year ago

So maybe Greg's PR can be merged first and then I update this branch?

AndreaVolkamer commented 1 year ago

@mbackenkoehler generally yes, but he only applied it to T004, but there are more instances that we need to fix (I've asked @hamzaibrahim21 to take care of this).