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The dataset used to load the FreeSolv database is not correct.
Steps to reproduce the behavior:
Deepchem smiles y CN(C)C(=O)c1ccc(cc1)OC -1.8744673709079
Mobley smiles experimental value (kcal/mol) CN(C)C(=O)c1ccc(cc1)OC -11.01
Match reference.
The text was updated successfully, but these errors were encountered:
It's possible the deepchem version may be pre-normalized. We should check by plotting the distributions.
CC @ARY2260
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馃悰 Bug
The dataset used to load the FreeSolv database is not correct.
To Reproduce
Steps to reproduce the behavior:
https://deepchemdata.s3.us-west-1.amazonaws.com/datasets/freesolv.csv.gz
https://github.com/MobleyLab/FreeSolv/blob/master/database.txt
Expected behavior
Match reference.
The text was updated successfully, but these errors were encountered: