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Snap featurizer #3266
Snap featurizer #3266
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One minor comment but otherwise good to merge in once the CI is green. Let me know once CI looks good and I'll give final thumbs up and merge
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# atoms | ||
# num_atom_features = 2 # atom type, chirality tag |
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Is this meant to be here? Looks like it could be commented out code or a terse comment. If it's a comment, can you elaborate a bit more so it's clearer?
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One minor question about a potential docs issue
This reverts commit a45d327.
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LGTM, feel free to merge in once CI clear
Pull Request Template
Description
This PR implements the featurizer described in Hu, W. et al. Strategies for Pre-training Graph Neural Networks. Preprint at https://doi.org/10.48550/arXiv.1905.12265 (2020). This is a simple featurizer for molecules with its features defined by rdkit.chem objects.
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