A modular Python toolkit exposing chemical engineering calculations (thermodynamics, flash equilibria, property databases) as MCP servers for AI and application integration.
Provides computational chemistry tools for LLMs, enabling molecular operations like SMILES processing and geometry manipulation via a modular agent and tool system.
ChemMCP is an easy-to-use and extensible chemistry toolkit for LLMs and AI assistants, enabling molecular analysis, property prediction, and reaction synthesis tasks without domain-specific training.
Enables molecular generation, optimization, and analysis through NVIDIA MolMIM API. Supports generating drug-like molecules with desired properties, extracting molecular embeddings, and exploring chemical space around seed molecules.
Enables AI assistants to perform complex chemical engineering calculations including thermodynamic modeling, equation of state calculations, phase equilibrium computations, and vapor-liquid equilibrium analysis. Built on the MoziChem framework to bridge AI language models with specialized chemical engineering tools.
Enables natural language interaction with computational chemistry tools including molecule building, electronic structure calculations, geometry optimization, vibrational spectroscopy, and molecular dynamics, powered by RDKit, PySCF, and ASE.