You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
A number of MoleculeNet datasets have obvious false positives attached. For example, the HIV dataset has a number of cytotoxic compounds attached as hits. There are likely a number of PAINs compounds scattered throughout as well. These should be filtered for the next version of MoleculeNet. (H/T @PatWalters for bringing this up).
Let's use this issue to coordinate cleanup efforts and discussion. As a first point, it would probably be useful to keep the v1 MoleculeNet datasets around as records. We could then add a version flag to the dc.molnet.load_X functions that returns either the v2 dataset or the v1 dataset.
The text was updated successfully, but these errors were encountered:
A number of MoleculeNet datasets have obvious false positives attached. For example, the HIV dataset has a number of cytotoxic compounds attached as hits. There are likely a number of PAINs compounds scattered throughout as well. These should be filtered for the next version of MoleculeNet. (H/T @PatWalters for bringing this up).
Let's use this issue to coordinate cleanup efforts and discussion. As a first point, it would probably be useful to keep the v1 MoleculeNet datasets around as records. We could then add a
version
flag to thedc.molnet.load_X
functions that returns either the v2 dataset or the v1 dataset.The text was updated successfully, but these errors were encountered: