Consider updating smiles.py to avoid discrepancy between RDKit hybrid… #10167
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…izations and x_map I encountered an error in training my own model where some SMILEs strings contained atoms classified as SP2D by RDKit. In the end, it turned out there were only 3 such SMILEs strings in my data that were preventing interpretation of thousands of others. This works at least as a temporary solution.
typo, missing )
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…izations and x_map
I encountered an error in training my own model where some SMILEs strings contained atoms classified as SP2D by RDKit. In the end, it turned out there were only 3 such SMILEs strings in my data that were preventing interpretation of thousands of others. This works at least as a temporary solution.