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Add smiles string to QM9
dataset
#7867
Conversation
QM9
dataset
Codecov Report
@@ Coverage Diff @@
## master #7867 +/- ##
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Coverage 89.50% 89.50%
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Files 456 456
Lines 26615 26615
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Hits 23822 23822
Misses 2793 2793 📣 We’re building smart automated test selection to slash your CI/CD build times. Learn more |
…ork into qm9-smiles
@rusty1s thanks for the speedy review as ever! Would it be possible to also update the pre-processed dataset used as a fallback when RDKit is not installed? Happy to help with that if I can. |
Yes, I can take care of that. |
The smiles string is useful for many molecular GNNs that try and learn the mapping between the SMILES representation and molecular properties. This change relies on the dataset being pre-processed with RDKit.