Opened 3 years ago
Closed 3 years ago
#6958 closed defect (fixed)
Fix AlphaFold prediction using wrong Colab notebook
| Reported by: | Tom Goddard | Owned by: | Tom Goddard |
|---|---|---|---|
| Priority: | moderate | Milestone: | 1.4 |
| Component: | Structure Prediction | Version: | |
| Keywords: | Cc: | ||
| Blocked By: | Blocking: | ||
| Notify when closed: | Platform: | all | |
| Project: | ChimeraX |
Description
On April 4, 2022 when I updated the ChimeraX AlphaFold Colab notebook to use AlphaFold 2.2.0 I mistakenly checked in code using the alphafold_test_colab.ipynb file which has been distributed in daily builds and release candidates up to May 25, 2022. If I now change the test notebook for testing it will effect many installed ChimeraX versions.
Need to fix this for the 1.4 release, and probably make no future changes to the test version and instead make a new test version.
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Fixed in 1.4 and daily build.
The current python notebook file name alphafold21_predict_colab.ipynb is misleading suggesting it AlphaFold 2.1 is being used when actually I have updated it to use AlphaFold 2.2.0. May want to use a non-version specific name in the future. But if I want the already distributed ChimeraX to use updated AlphaFold I will have to continue to update the alphafold21_predict_colab.ipynb file since that is what older ChimeraX versions are fetching from github during a prediction run. I think I should use the same file name as long as the ChimeraX interface to the Colab notebook remains compatible, so that all past ChimeraX versions get updated AlphaFold. But if the ChimeraX to Colab communication changes then I should make a new python notebook file.
Given the mistake in distributing ChimeraX that uses alphafold_test_colab.ipynb I should in the future keep alphafold_test_colab.ipynb identical to alphafold21_predict_colab.ipynb. I can use a new file for testing, e.g. alphafold_test2_colab.ipynb. I've made a comment about this in the predict.py code so hopefully I will not forget to keep the files in sync.