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For the sampl benchmark, the test sets have more columns than just the smiles. I believe currently chemprop predict only works if you only have smiles to predict on in your test set. It isn't too hard to delete the extra columns, but we can also just easily move --ignore-columns to common.py and then chemprop predict will recognize that.
The text was updated successfully, but these errors were encountered:
For the sampl benchmark, the test sets have more columns than just the smiles. I believe currently
chemprop predict
only works if you only have smiles to predict on in your test set. It isn't too hard to delete the extra columns, but we can also just easily move--ignore-columns
to common.py and then chemprop predict will recognize that.The text was updated successfully, but these errors were encountered: