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deepchem / moleculenet

Moleculenet.ai Datasets And Splits
MIT License
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Moleculenet data splits #40

Open ecvgit opened 3 years ago

ecvgit commented 3 years ago

Is it possible to get the CSVs of Moleculenet data splits? I know it is possible to get it through the API, but for some reason dc.molnet.load_muv(splitter='random') takes a long time (few hours)! It would be nice to have this shared as a csv.

rbharath commented 3 years ago

It would definitely be useful to provide CSVs of splits! It's something we haven't gotten around to, but if anyone is interested in helping, please get in touch (the work will earn co-authorship on the upcoming MoleculeNet2 manuscript)

ecvgit commented 3 years ago

I generated the CSVs couple of days back. Would be glad to share it. Should I create a PR adding the CSVs to here? https://github.com/deepchem/deepchem/tree/master/datasets

rbharath commented 3 years ago

@ecvgit Great! Could you contribute it to this repository? This is probably the correct home for the time being