chore: correct cddd sample file and notebook #40
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There were NaNs. I didn't catch the error in my notebook, since I am using a very recent version of scikit-learn, that handles NaNs!
Also drop unnamed column in sample file, that was saved by mistake.
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There were some rows with NaNs for all the CDDD columns: the molecules were not CDDD-compliant.
I didn't catch the error in my notebook, since I am using a very recent version of scikit-learn, that doesn't crash on NaNs.
Now the sample file includes rows without NaNs. I also reexecuted the notebook.