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1. openmm-mcp-server openmm-mcp-server Public

   OpenMM, an open-source platform for molecular dynamics (MD) simulations, is supported by an MCP server that offers a structured communication interface for task submission, management, and execution.

   Python 32 9

2. reaction_network reaction_network Public

   ReacNet Analyzer Pro v2.0 Client: A tool for visualizing chemical reactions in networks

   4 1

3. tox-agents tox-agents Public

   Toxicity prediction agents

   HTML 65 21

4. ToxD4C ToxD4C Public

   A hybrid deep learning framework for toxicity prediction

   Python 16 2

5. plumed2-mcp-server plumed2-mcp-server Public

   PLUMED2 Smart Input Generator - An MCP-based assistant for molecular dynamics enhanced sampling configurations that automatically generates optimized PLUMED input files, supporting metadynamics, um…

   Python 10 5

6. triton triton Public

   Forked from triton-lang/triton

   Development repository for the Triton language and compiler

   MLIR