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by wildsonbbl • Modeling & Simulation
An MCP server that exposes GNNePCSAFT-based PC‑SAFT parameter estimation and thermodynamic property calculations (density, vapor pressure, enthalpy, critical points) to LLMs and clients.
Estimate PC‑SAFT parameters for novel molecules using a GNN and run PC‑SAFT property predictions without experimental inputs.
Compute thermodynamic properties (density, vapor pressure, enthalpy of vaporization, critical points) for pure components and mixtures programmatically.
Automatic molecular data retrieval from PubChem and integration of those data into thermodynamic calculation pipelines.
This MCP server implements the Model Context Protocol to allow LLMs and external clients to request PC‑SAFT parameter estimation and thermodynamic property calculations using GNNePCSAFT (GNN-based parameter prediction) and FeOS for PC‑SAFT computations. It can automatically fetch molecular data from PubChem, handle pure components and mixtures, and return properties such as density, vapor pressure, and enthalpy of vaporization. The server is intended to enable thermodynamics-aware agents and automate property estimation for molecules with little or no experimental data.
Predict PC-SAFT parameters `[m, sigma, epsilon/kB, kappa_ab, epsilon_ab/kB, dipole moment, na, nb, MW]` for a list of SMILES with the GNNPCSAFT model. Args: smiles (List[str]): SMILES of the molecules.
Calculates critical points `[Temperature (K), Pressure (Pa), Density (mol/m³)]` with PC-SAFT for a list of SMILES. The GNNPCSAFT model is used to predict PCSAFT parameters. Args: smiles_list (List[str]): List of SMILES
Transform a list of InChI to SMILES. Args: inchi_list (List[str]): List of InChI
Transform a list of SMILES to InChI. Args: smiles_list (List[str]): List of SMILES
Calcultes molecular weight in `g/mol` for a list of SMILES Args: smiles (List[str]): SMILES of the molecules.
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