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Hi @Mirrty, thanks for raising this issue! I'm working on debugging the complex featurizers and I'll let you know after I have a chance to take a look at this. My first guess is that RDKit and PDBFixer might be having trouble sanitizing and preparing your PDB file.
Thank you for your answer, @ncfrey. I am working with pdbbind dataset, so these are the examples of the files that have been downloaded with dc.molnet.load_pdbbind.
馃悰 Bug
I am having difficulties trying to generate features for protein-ligand complexes with ComplexFeaturizer:
Failed to featurize datapoint 0. Appending empty array
Expected behavior
Environment
Additional context
2r58.zip
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