wildsonbbl/gnnepcsaft_mcp_server
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GNNEPCSAFT MCP Server is an implementation of the Model Context Protocol (MCP) for GNNePCSAFT tools, enabling seamless communication and context management between large language models (LLMs) and clients for advanced thermodynamic calculations.
Tools
Functions exposed to the LLM to take actions
batch_convert_pure_density_to_kg_per_m3
Convert a list of density from mol/m³ to kg/m³
Args:
density_list (List[float]): List of density in mol/m³
molecular_weight_list (List[float]): List of molecular weight in g/mol
batch_critical_points
Calculates critical points [Temperature (K), Pressure (Pa), Density (mol/m³)] with ePC-SAFT
for a list of SMILES. The GNNePCSAFT model is used to predict ePCSAFT parameters.
Args: smiles_list (List[str]): List of SMILES
batch_inchi_to_smiles
Transform a list of InChI to SMILES.
Args: inchi_list (List[str]): List of InChI
batch_molecular_weights
Calcultes molecular weight in g/mol for a list of SMILES
Args: smiles (List[str]): SMILES of the molecules.
batch_pa_to_bar
Convert a list of pressure from Pa to bar.
Args:
pressure_in_pa_list (List[float]): List of pressure in Pa
batch_predict_epcsaft_parameters
Predict ePC-SAFT parameters
[m, sigma, epsilon/kB, kappa_ab, epsilon_ab/kB, dipole moment, na, nb]
for a list of SMILES with the GNNePCSAFT model.
Args: smiles (List[str]): SMILES of the molecules.
batch_pure_density
Calculates pure liquid density in kg/m³ with ePC-SAFT for a list of SMILES.
The state is the same for all molecules. The GNNePCSAFT model is used to predict
ePCSAFT parameters.
Args:
smiles_list (List[str]): List of SMILES
state: A list with
[Temperature (K), Pressure (Pa)]
batch_pure_h_lv
Calculates pure liquid enthalpy of vaporization in kJ/mol
with ePC-SAFT for a list of SMILES.
The temperature is the same for all molecules.
The GNNePCSAFT model is used to predict
ePCSAFT parameters.
Args:
smiles_list (List[str]): List of SMILES
temperature: Temperature (K)
batch_pure_vapor_pressure
Calculates pure vapor pressure in Pa with ePC-SAFT for a list of SMILES.
The temperature is the same for all molecules. The GNNePCSAFT model is used to predict
ePCSAFT parameters.
Args:
smiles_list (List[str]): List of SMILES
temperature: Temperature (K)
batch_smiles_to_inchi
Transform a list of SMILES to InChI.
Args: smiles_list (List[str]): List of SMILES
mixture_density
Calculates mixture liquid density (mol/m³) with ePC-SAFT.
Args:
parameters: A list of
[m, sigma, epsilon/kB, kappa_ab, epsilon_ab/kB, dipole moment, na, nb, MW]
for each component of the mixture
state: A list with the state of the mixture
[Temperature (K), Pressure (Pa), mole_fractions_1, mole_fractions_2, ...]
kij_matrix: A matrix of binary interaction parameters
mixture_phase
Given the bubble/dew point of the mixture and the system pressure, return the phase of the mixture. All pressures must be in the same unit.
Args: bubble_point (float): The calculated bubble point of the mixture. dew_point (float): The calculated dew point of the mixture. system_pressure (float): The actual system pressure.
mixture_vapor_pressure
Calculates mixture (Bubble point (Pa), Dew point (Pa)) with ePC-SAFT.
Args:
parameters: A list of
[m, sigma, epsilon/kB, kappa_ab, epsilon_ab/kB, dipole moment, na, nb, MW]
for each component of the mixture
state: A list with the state of the mixture
[Temperature (K), Pressure (Pa), mole_fractions_1, molefractions_2, ...].
The pressure should be any float value since it's not used in the calculation.
kij_matrix: A matrix of binary interaction parameters.
pubchem_description
Look for information on PubChem for the SMILES.
Args: smiles (str): The SMILES of the molecule.
pure_phase
Given the vapor pressure and system pressure, return the phase of the molecule. Both pressures must be in the same unit.
Args: vapor_pressure (float): The calculated vapor pressure of the pure component. system_pressure (float): The actual system pressure.
v3000_mol_block
Returns a V3000 Mol block for a molecule.
Args: smiles (str): SMILES of the molecule.
Prompts
Interactive templates invoked by user choice
No prompts
Resources
Contextual data attached and managed by the client
