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1. abx_atlas abx_atlas Public

   A leakage-aware chemoinformatics atlas of antibacterial chemical space using ChEMBL, RDKit, and scaffold-split QSAR evaluation.

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2. bgc_atlas bgc_atlas Public

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3. catalyst_atlas catalyst_atlas Public

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4. metabo_atlas metabo_atlas Public

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5. ms_analysis ms_analysis Public

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6. ai-struct-drugabbility ai-struct-drugabbility Public

   Experimental μs–ms NMR exchange mapped onto ligand-scale clearance maxima, splitting cryptic holes into dynamic sites versus static / ligand-induced ones.

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