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README.md
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@@ -19,9 +19,9 @@ Standardize and validate 'CanonicalSMILES' column. Apply sanitization, standardi
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### st5_detergent_smiles_curation.py
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Special handling for AIDs 584, 585, 1476, 1478, 485294, 485341.
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Instead of a simple activity filter, these datasets are processed to remove overlapping compounds based on detergent-related assay pairs
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585 → remove compounds also active in 584
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1478 → remove compounds also active in 1476
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485341 → remove compounds also active in 485294
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This ensures non-specific binders (likely aggregators) are excluded.
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### st5_detergent_smiles_curation.py
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Special handling for AIDs 584, 585, 1476, 1478, 485294, 485341.
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| 22 |
+
Instead of a simple activity filter, these datasets are processed to remove overlapping compounds based on detergent-related assay pairs.
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| 23 |
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| 24 |
+
- 585 → remove compounds also active in 584
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| 25 |
+
- 1478 → remove compounds also active in 1476
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| 26 |
+
- 485341 → remove compounds also active in 485294
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| 27 |
This ensures non-specific binders (likely aggregators) are excluded.
|