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License: MIT License
Open-FF project code
License: MIT License
Primarily molecule images (CompTox)
This may become another branch of the integrated system
While Open-FF has been able to find and flag these erroneous duplicates since 2019, a change in the data due to FracFocus V4 is undermining the ability to do that. The current workaround is to use archives to identify the extra records. That's not ideal for the long term. We are waiting for FracFocus to respond to the issue.
Drafts in place and completed
In late Nov 2023, FracFocus started publishing their bulk data with a somewhat different format that includes renaming some fundamental fields (like 'UploadKey' -> 'DisclosureID'). Converting Open-FF to this new format will take some work to not break old code or make old repos unreadable.
Unit testing is useful in limited situations for Open-FF, mostly for basic utilities. Probably more important are higher level functional tests that can be performed routinely
Functional tests: embedded in code and performed with every execution.
Unit type test: performed by pytest, usually before committing to repo.
If they are on this list, they have been started. Checked means completed.
The issue with notebooks, both in the browser and the stand-alone version is that they are not easily tested on Colab for functionality.
At the bare minimum, we should be able to run them straight through to make sure they work to completion.
The CAS/Ing translation table has developed over years with much of it curated before I developed the current set of helper tools.
At some point it would be worthwhile to reanalyze the whole table with the new tools; especially those pairs that and not both matches.
In the process of moving to this more integrated version of Open-FF, we want to refactor code to make it cleaner and more centralized. We will do this over the course of the process by taking sections at a time:
This is used in "location_cleanup.py" in builder_tasks
FracFocus has occasionally announced that new features will be included, such as water source. This would be a change that we would want to detect as early as possible. Make a function to check if column names have changed at all after the initial bulk download is completed and flag if a change is detected.
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