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Popular repositories Loading

  1. CRUSH CRUSH Public

    CRUSH - Cleavage Rules Using SMIRKS Heuristics

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  2. Agentic-AOP-WoE-Assistant Agentic-AOP-WoE-Assistant Public

    An LLM‑orchestrated, human‑in‑the‑loop system that takes one Adverse Outcome Pathway (AOP) plus scientific literature and turns it into a structured, Bradford‑Hill‑aligned Weight‑of‑Evidence (WoE) …

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    Chemoinformatics analysis of Nat-UV DB, a Mexican natural products database.

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  4. Metal-FP Metal-FP Public

    Codes for processing and analysis of metal-based drugs: (1) Properties calculation; (2) Chemical space analysis; and (3) clustering based on Jaccard distances using different fingerprints.

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