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README.md
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@@ -35,13 +35,13 @@ This dataset collection contains curated active compound lists from various [Pub
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Then We applied SMILES standardization using RDKit and MolVS, including molecule sanitization and fragment removal.
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Each dataset includes the following
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- Task: Interference type (e.g., Autofluorescence, REDOX)
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- AID: PubChem Assay ID
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- CID: PubChem Compound ID
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- SMILES: Curated chemical representation
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The final dataset is suitable for training and evaluating machine learning models.
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# List of PubChem AIDs included:
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Then We applied SMILES standardization using RDKit and MolVS, including molecule sanitization and fragment removal.
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Each dataset includes the following columns:
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- Task: Interference type (e.g., Autofluorescence, REDOX)
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- AID: PubChem Assay ID
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- CID: PubChem Compound ID
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- SMILES: Curated chemical representation
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The final dataset is suitable for training and evaluating machine learning models.
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# List of PubChem AIDs included:
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