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  1. LabAgents LabAgents Public

    Evaluating how well agents use computational chemistry tools through MCP

    Python 13 1

  2. rowan-mcp rowan-mcp Public

    MCP for Rowan https://rowansci.com/

    Python 24 6

  3. ai-struct-comparison ai-struct-comparison Public

    Comparative analysis of protein-ligand complex structures predicted by different AI methods (AlphaFold3, ChAI, and Boltz), using GLP1R as a model system. Repository contains prediction pipelines, a…

    Python 3

  4. first-nn first-nn Public

    building / testing with KRAS dataset from mavedb

    Python 2