SciAgentKit
Deterministic drug-discovery tools for AI agents
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SciAgentKit - Deterministic drug-discovery tools for AI agents

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MCP-native scientific tools for reproducible computational biology and AI-driven drug discovery. No hallucinated descriptors, docking scores, or RMSD. Connect Claude code, Cursor, Gemini cli and Codex to real local tools for molecular analysis, docking, molecular dynamics and reproducible scientific reporting.

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Plug-and-play conda/mamba environments per tool would save a ton of setup headaches, especially for folks juggling RDKit, OpenMM, and AutoDock Vina versions across different projects.

Maker

 Thanks, this is a very good point. Dependency conflicts between RDKit, OpenMM and docking tools are one of the biggest practical problems in these workflows.

We are working toward more isolated and reproducible environments, including tool-specific conda/mamba setups and clearer environment validation before a workflow starts.