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data/USPTO_500k/meta.yaml
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| - https://bioportal.bioontology.org/ontologies/AFO?p=classes&conceptid=http%3A%2F%2Fpurl.allotrope.org%2Fontologies%2Fquality%23AFQ_0000227 | ||
| - https://en.wikipedia.org/wiki/Yield_(chemistry) |
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I would use the "id" in the ontology table, but I can show you at an example when we discuss
Co-authored-by: Kevin M Jablonka <32935233+kjappelbaum@users.noreply.github.com>
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for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
phalem
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phalem
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Add benchmark field
| link: https://tdcommons.ai/ | ||
| split_column: split | ||
| identifiers: | ||
| - id: reaction_SMILES |
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there is a new entry for that
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Yeah, great I see it. I will edit the file and PR it again.
kjappelbaum
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kjappelbaum
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Similar comments as for the other PRs :)
Co-authored-by: Kevin M Jablonka <32935233+kjappelbaum@users.noreply.github.com>
I will add benchmark field on TDC version UPSTO
I will add benchmark field on TDC version UPSTO
I will add benchmark field on TDC version UPSTO
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I split up the reaction, i.e., |
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@MicPie, yes, I'd add reaction SMILES as this is the best hope to remove duplicates |
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As I'm coming from the bio side, wouldn't we need to more info for a reaction smiles or is it always: |
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I'm not sure what data is TDC yields. They are not very specific in their documentation: https://tdcommons.ai/single_pred_tasks/yields/#uspto On the other hand, I know the data from The Currently, things seem to be a bit mixed up in this pull request. |
You are right. There can be plenty of reactants, reagents, solvents, and catalysts leading to one or more products in a reaction SMILES. |
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Add uspto raw from drfp until I finish uspto from tdc