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Data Augmentation : SMILES - #115

Merged

sfluegel05 merged 16 commits into

devfrom

feature/augment_smiles

Sep 25, 2025

Commits on Jul 30, 2025
- smiles augmentation poc code
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  30c5065
Commits on Aug 9, 2025
- if aug is true, set reader's canoncialize as False
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- multi-processing for augment func
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Commits on Aug 10, 2025
- perform aug after pkl file is created
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Commits on Aug 22, 2025
- aug smiles based on fragmentation - https://github.com/ChEB-AI/python-chebai/issues/44
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- separate splits file for aug data
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- Merge branch 'dev' into feature/augment_smiles
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- Update chebi.py
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- fix mol none error
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- fix - use aug pkl to generate pt file
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- prints stats for loaded data sizes
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  40af1bc
Commits on Sep 2, 2025
- for aug data splits should be consistent with original data
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  c5339ac
Commits on Sep 21, 2025
- no splits file for aug data - it must use org splits
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- Merge branch 'dev' into feature/augment_smiles
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- Merge branch 'dev' into feature/augment_smiles
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- test evaluation using CLI
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  authored
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