Comments (1)
Hi Arthur,
all the datasets used here are described in the paper and most if not all datasets are included in the DATASETS.h5 file in the repo.
Let me know if you can't find something or if you need more details!
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Related Issues (12)
- Add support for xlsx files
- DeepCCS model training could perform the encoder train-transform
- Interface train function dataset names are inconsistents HOT 1
- Sample input and output with sample command HOT 3
- Add default model adducts to the documentation HOT 4
- Add sample test file to the repo
- Fix DeepCCS logo on github page
- Input file HOT 1
- Prediction yields no result for some SMILES w/o throwing error HOT 1
- DeepCCS: command not found HOT 6
- DeepCCS is not working
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