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jump-cellpainting / datasets

Images and other data from the JUMP Cell Painting Consortium

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Release SMILES strings

wongdanr opened this issue · comments

commented

Hello @shntnu! I noticed that for a lot of the compounds in metadata/compound.csv, there are no corresponding SMILES strings that can be found on PubChem. Is it possible to provide another column for SMILES? Thank you!

commented

@wongdanr We are working on this via this internal issue https://github.com/jump-cellpainting/datasets-private/issues/77. We will report back once this is ready

commented

Could you also provide a column of the source map, i.e. which source the compound is nominated by? Thanks!

commented

Hello @shntnu! I noticed that for a lot of the compounds in metadata/compound.csv, there are no corresponding SMILES strings that can be found on PubChem. Is it possible to provide another column for SMILES? Thank you!

Done in #103

Could you also provide a column of the source map, i.e. which source the compound is nominated by? Thanks!

Done in #106