Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Description
The freesolv CSV featurization with molgraphconv featurizer is failing because of a deprecation in numpy module.
Few months back, I made a PR to address some error where this deprication warning had popped up in a part of the code. #2937 (comment)
This error is present elsewhere in the code as well. For example, this error occurred during featurization using molgraphconv featurizer, where the list of GraphData objects is converted to a np.array. It would have worked just fine if all the elements in the list were GraphData objects, but some molecules threw exception during featurization (eg: C, N, S) and were appended as empty numpy array (of. default dtype = Float) to the list.
Since now the list contained arrays of dtype=GraphData and dtype=Float, numpy failed to convert the non-homogeneous list to array. (Due to a feature deprecation)
Error:
np.asarray(features)
Possible Fix:
np.asarray(features, dtype=object)
Type of change
Please check the option that is related to your PR.
Checklist
yapf -i <modified file>
and check no errors (yapf version must be 0.32.0)mypy -p deepchem
and check no errorsflake8 <modified file> --count
and check no errorspython -m doctest <modified file>
and check no errors