cyrusmaher

+1 for this. I'm using a program that errors out if there are no reads of a particular category. This happens rarely, so a `try/except` setup makes more sense than...

I've fixed this in my local copy. What's the best way to submit a pull request? I don't have permission to push to a new branch.

@lmcinnes I'm currently running into problems with tensorflow's protobuf size limits when I try to run on larger datasets. Maybe pytorch won't have this issue? I haven't been able to...

 It's possible canonicalization doesn't fully eliminate the bias (e.g. if one set calculates smiles at a different pH or is more likely to include salt forms). You can see...

@rbharath The easiest way to reproduce this will be to run a string model on ClinTox with and without smiles canonicalization. Here is an example for canonicalization: ``` python from...

@rbharath It's worth considering that canonicalization would not entirely eliminate this bias, e.g. if one database is more likely to include charged species (assuming a different pH or preparation). You...