gnnepcsaft-mcp-server 0.1.1__tar.gz → 0.1.2__tar.gz

{gnnepcsaft_mcp_server-0.1.1 → gnnepcsaft_mcp_server-0.1.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.3
 Name: gnnepcsaft-mcp-server
-Version: 0.1.1
+Version: 0.1.2
 Summary: Model Context Protocol server for GNNePCSAFT tools
 License: GNU General Public License v3.0
 Author: wildsonbbl

gnnepcsaft_mcp_server-0.1.2/gnnepcsaft_mcp_server/mcp_server.py

@@ -0,0 +1,49 @@
+"GNNePCSAFT MCP Server"
+
+from typing import Any, Callable, List
+
+from mcp.server.fastmcp import FastMCP
+
+from .utils import (
+    batch_convert_pure_density_to_kg_per_m3,
+    batch_critical_points,
+    batch_inchi_to_smiles,
+    batch_molecular_weights,
+    batch_pa_to_bar,
+    batch_predict_epcsaft_parameters,
+    batch_pure_density,
+    batch_pure_h_lv,
+    batch_pure_vapor_pressure,
+    batch_smiles_to_inchi,
+    mixture_density,
+    mixture_phase,
+    mixture_vapor_pressure,
+    pubchem_description,
+    pure_phase,
+)
+
+mcp = FastMCP("gnnepcsaft")
+fn_list: List[Callable[..., Any]] = [
+    batch_convert_pure_density_to_kg_per_m3,
+    batch_critical_points,
+    batch_inchi_to_smiles,
+    batch_molecular_weights,
+    batch_pa_to_bar,
+    batch_predict_epcsaft_parameters,
+    batch_pure_density,
+    batch_pure_h_lv,
+    batch_pure_vapor_pressure,
+    batch_smiles_to_inchi,
+    mixture_density,
+    mixture_phase,
+    mixture_vapor_pressure,
+    pubchem_description,
+    pure_phase,
+]
+for fn in fn_list:
+    mcp.add_tool(fn)
+
+
+def run():
+    "run stdio"
+    mcp.run("stdio")

gnnepcsaft_mcp_server-0.1.2/gnnepcsaft_mcp_server/utils.py

@@ -0,0 +1,328 @@
+"Utils for MCP Server"
+
+from json import loads
+from pathlib import Path
+from typing import List, Literal, Tuple
+from urllib.parse import quote
+from urllib.request import HTTPError, urlopen
+
+import numpy as np
+import onnxruntime as ort
+from gnnepcsaft.data.ogb_utils import smiles2graph
+from gnnepcsaft.data.rdkit_util import assoc_number, inchitosmiles, mw, smilestoinchi
+from gnnepcsaft.epcsaft.epcsaft_feos import (
+    critical_points_feos,
+    mix_den_feos,
+    mix_vp_feos,
+    pure_den_feos,
+    pure_h_lv_feos,
+    pure_vp_feos,
+)
+
+file_dir = Path(__file__).parent
+model_dir = file_dir / "models"
+ort.set_default_logger_severity(3)
+
+msigmae_onnx = ort.InferenceSession(model_dir / "msigmae_7.onnx")
+assoc_onnx = ort.InferenceSession(model_dir / "assoc_8.onnx")
+
+
+def predict_epcsaft_parameters(
+    smiles: str,
+) -> List[float]:
+    """Predict ePC-SAFT parameters
+    `[m, sigma, epsilon/kB, kappa_ab, epsilon_ab/kB, dipole moment, na, nb]` with
+    the GNNePCSAFT model.
+
+    Args:
+      smiles (str): SMILES of the molecule.
+    """
+    lower_bounds = np.asarray([1.0, 1.9, 50.0, 0.0, 0.0, 0, 0, 0])
+    upper_bounds = np.asarray([25.0, 4.5, 550.0, 0.9, 5000.0, np.inf, np.inf, np.inf])
+
+    inchi = smilestoinchi(smiles)
+
+    graph = smiles2graph(smiles)
+    na, nb = assoc_number(inchi)
+    x, edge_index, edge_attr = (
+        graph["node_feat"],
+        graph["edge_index"],
+        graph["edge_feat"],
+    )
+
+    assoc = 10 ** (
+        assoc_onnx.run(
+            None,
+            {
+                "x": x,
+                "edge_index": edge_index,
+                "edge_attr": edge_attr,
+            },
+        )[0][0]
+        * np.asarray([-1.0, 1.0])
+    )
+    if na == 0 and nb == 0:
+        assoc *= 0
+    msigmae = msigmae_onnx.run(
+        None,
+        {
+            "x": x,
+            "edge_index": edge_index,
+            "edge_attr": edge_attr,
+        },
+    )[0][0]
+    munanb = np.asarray([0.0, na, nb])
+    pred = np.hstack([msigmae, assoc, munanb], dtype=np.float64)
+    np.clip(pred, lower_bounds, upper_bounds, out=pred)
+
+    return pred.tolist()  # type: ignore
+
+
+def pure_phase(
+    vapor_pressure: float, system_pressure: float
+) -> Literal["liquid", "vapor"]:
+    """
+    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.
+
+    """
+    assert isinstance(vapor_pressure, (int, float)), "vapor_pressure must be a number"
+    assert isinstance(system_pressure, (int, float)), "system_pressure must be a number"
+    assert vapor_pressure > 0, "vapor_pressure must be positive"
+    assert system_pressure > 0, "system_pressure must be positive"
+
+    return "liquid" if vapor_pressure < system_pressure else "vapor"
+
+
+def mixture_phase(
+    bubble_point: float,
+    dew_point: float,
+    system_pressure: float,
+) -> Literal["liquid", "vapor", "two-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.
+    """
+    assert isinstance(bubble_point, (int, float)), "bubble_point must be a number"
+    assert isinstance(dew_point, (int, float)), "dew_point must be a number"
+    assert isinstance(system_pressure, (int, float)), "system_pressure must be a number"
+    assert bubble_point > 0, "bubble_point must be positive"
+    assert dew_point > 0, "dew_point must be positive"
+    assert system_pressure > 0, "system_pressure must be positive"
+    return (
+        "liquid"
+        if bubble_point < system_pressure
+        else ("two-phase" if dew_point <= system_pressure else "vapor")
+    )
+
+
+def pubchem_description(smiles: str) -> str:
+    """
+    Look for information on PubChem for the SMILES.
+
+    Args:
+        smiles (str): The SMILES of the molecule.
+    """
+
+    try:
+        inchi = smilestoinchi(smiles)
+        url = (
+            "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchi/description/json?inchi="
+            + quote(inchi, safe="")
+        )
+        with urlopen(url) as ans:
+            ans = loads(ans.read().decode("utf8").strip())
+    except (TypeError, HTTPError, ValueError):
+        ans = "no data available on this molecule in PubChem."
+    return ans
+
+
+def mixture_density(
+    parameters: List[List[float]],
+    state: List[float],
+    kij_matrix: List[List[float]],
+) -> float:
+    """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
+    """
+
+    return mix_den_feos(parameters, state, kij_matrix)
+
+
+def mixture_vapor_pressure(
+    parameters: List[List[float]],
+    state: List[float],
+    kij_matrix: List[List[float]],
+) -> Tuple[float, float]:
+    """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.
+    """
+
+    return mix_vp_feos(parameters, state, kij_matrix)
+
+
+def batch_predict_epcsaft_parameters(
+    smiles: List[str],
+) -> List[List[float]]:
+    """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.
+    """
+    return [predict_epcsaft_parameters(smi) for smi in smiles]
+
+
+def batch_molecular_weights(
+    smiles: List[str],
+) -> List[float]:
+    """Calcultes molecular weight in `g/mol` for a list of SMILES
+
+    Args:
+      smiles (List[str]): SMILES of the molecules.
+    """
+    inchi_list = [smilestoinchi(smi) for smi in smiles]
+    return [mw(inchi) for inchi in inchi_list]
+
+
+def batch_inchi_to_smiles(
+    inchi_list: List[str],
+) -> List[str]:
+    """Transform a list of InChI to SMILES.
+
+    Args:
+        inchi_list (List[str]): List of InChI
+    """
+    return [inchitosmiles(inchi) for inchi in inchi_list]
+
+
+def batch_smiles_to_inchi(
+    smiles_list: List[str],
+) -> List[str]:
+    """Transform a list of SMILES to InChI.
+
+    Args:
+        smiles_list (List[str]): List of SMILES
+    """
+    return [smilestoinchi(smi) for smi in smiles_list]
+
+
+def batch_pure_density(
+    smiles_list: List[str],
+    state: List[float],
+) -> List[float]:
+    """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)]`
+    """
+    return [
+        pure_den_feos(predict_epcsaft_parameters(smi), state) for smi in smiles_list
+    ]
+
+
+def batch_pure_vapor_pressure(
+    smiles_list: List[str],
+    temperature: float,
+) -> List[float]:
+    """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)`
+    """
+    return [
+        pure_vp_feos(predict_epcsaft_parameters(smi), [temperature])
+        for smi in smiles_list
+    ]
+
+
+def batch_pure_h_lv(
+    smiles_list: List[str],
+    temperature: float,
+) -> List[float]:
+    """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)`
+    """
+    return [
+        pure_h_lv_feos(predict_epcsaft_parameters(smi), [temperature])
+        for smi in smiles_list
+    ]
+
+
+def batch_critical_points(
+    smiles_list: List[str],
+) -> List[List[float]]:
+    """
+    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
+    """
+    return [
+        critical_points_feos(predict_epcsaft_parameters(smi)) for smi in smiles_list
+    ]
+
+
+def batch_pa_to_bar(
+    pressure_in_pa_list: List[float],
+) -> List[float]:
+    """Convert a list of pressure from `Pa` to `bar`.
+
+    Args:
+        pressure_in_pa_list (List[float]): List of pressure in `Pa`
+    """
+    return [pa / 100_000.0 for pa in pressure_in_pa_list]
+
+
+def batch_convert_pure_density_to_kg_per_m3(
+    density_list: List[float],
+    molecular_weight_list: List[float],
+) -> List[float]:
+    """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`
+    """
+    return [den * molw / 1000 for den, molw in zip(density_list, molecular_weight_list)]

{gnnepcsaft_mcp_server-0.1.1 → gnnepcsaft_mcp_server-0.1.2}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "gnnepcsaft-mcp-server"
-version = "0.1.1"
+version = "0.1.2"
 description = "Model Context Protocol server for GNNePCSAFT tools"
 authors = [
     {name = "wildsonbbl",email = "wil_bbl@hotmail.com"}
@@ -26,6 +26,9 @@ include = ["gnnepcsaft_mcp_server/models/assoc_8.onnx", "gnnepcsaft_mcp_server/m
 
 
 
+[tool.poetry.group.dev.dependencies]
+pytest = "^8.3.5"
+
 [build-system]
 requires = ["poetry-core>=2.0.0,<3.0.0"]
 build-backend = "poetry.core.masonry.api"

gnnepcsaft_mcp_server-0.1.1/gnnepcsaft_mcp_server/mcp_server.py

@@ -1,40 +0,0 @@
-"GNNePCSAFT MCP Server"
-
-from typing import Any, Callable, List
-
-from gnnepcsaft.data.rdkit_util import inchitosmiles, mw, smilestoinchi
-from gnnepcsaft.epcsaft.epcsaft_feos import (
-    critical_points_feos,
-    mix_den_feos,
-    mix_vp_feos,
-    pure_den_feos,
-    pure_h_lv_feos,
-    pure_vp_feos,
-)
-from mcp.server.fastmcp import FastMCP
-
-from .utils import mixture_phase, prediction, pubchem_description, pure_phase
-
-mcp = FastMCP("gnnepcsaft")
-fn_list: List[Callable[..., Any]] = [
-    pure_vp_feos,
-    pure_den_feos,
-    mix_den_feos,
-    mix_vp_feos,
-    pure_phase,
-    mixture_phase,
-    pubchem_description,
-    mw,
-    smilestoinchi,
-    prediction,
-    inchitosmiles,
-    pure_h_lv_feos,
-    critical_points_feos,
-]
-for fn in fn_list:
-    mcp.add_tool(fn)
-
-
-def run():
-    "run stdio"
-    mcp.run("stdio")

gnnepcsaft_mcp_server-0.1.1/gnnepcsaft_mcp_server/utils.py

@@ -1,136 +0,0 @@
-"Utils for MCP Server"
-
-from json import loads
-from pathlib import Path
-from typing import List, Literal
-from urllib.parse import quote
-from urllib.request import HTTPError, urlopen
-
-import numpy as np
-import onnxruntime as ort
-from gnnepcsaft.data.ogb_utils import smiles2graph
-from gnnepcsaft.data.rdkit_util import assoc_number, smilestoinchi
-
-file_dir = Path(__file__).parent
-model_dir = file_dir / "models"
-ort.set_default_logger_severity(3)
-
-msigmae_onnx = ort.InferenceSession(model_dir / "msigmae_7.onnx")
-assoc_onnx = ort.InferenceSession(model_dir / "assoc_8.onnx")
-
-
-def prediction(
-    smiles: str,
-) -> List[float]:
-    """Predict ePC-SAFT parameters
-    `[m, sigma, epsilon/kB, kappa_ab, epsilon_ab/kB, dipole moment, na, nb]`
-
-    Args:
-      smiles (str): SMILES of the molecule.
-    """
-    lower_bounds = np.asarray([1.0, 1.9, 50.0, 0.0, 0.0, 0, 0, 0])
-    upper_bounds = np.asarray([25.0, 4.5, 550.0, 0.9, 5000.0, np.inf, np.inf, np.inf])
-
-    inchi = smilestoinchi(smiles)
-
-    graph = smiles2graph(smiles)
-    na, nb = assoc_number(inchi)
-    x, edge_index, edge_attr = (
-        graph["node_feat"],
-        graph["edge_index"],
-        graph["edge_feat"],
-    )
-
-    assoc = 10 ** (
-        assoc_onnx.run(
-            None,
-            {
-                "x": x,
-                "edge_index": edge_index,
-                "edge_attr": edge_attr,
-            },
-        )[0][0]
-        * np.asarray([-1.0, 1.0])
-    )
-    if na == 0 and nb == 0:
-        assoc *= 0
-    msigmae = msigmae_onnx.run(
-        None,
-        {
-            "x": x,
-            "edge_index": edge_index,
-            "edge_attr": edge_attr,
-        },
-    )[0][0]
-    munanb = np.asarray([0.0, na, nb])
-    pred = np.hstack([msigmae, assoc, munanb], dtype=np.float64)
-    np.clip(pred, lower_bounds, upper_bounds, out=pred)
-
-    return pred.tolist()  # type: ignore
-
-
-def pure_phase(
-    vapor_pressure: float, system_pressure: float
-) -> Literal["liquid", "vapor"]:
-    """
-    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.
-
-    """
-    assert isinstance(vapor_pressure, (int, float)), "vapor_pressure must be a number"
-    assert isinstance(system_pressure, (int, float)), "system_pressure must be a number"
-    assert vapor_pressure > 0, "vapor_pressure must be positive"
-    assert system_pressure > 0, "system_pressure must be positive"
-
-    return "liquid" if vapor_pressure < system_pressure else "vapor"
-
-
-def mixture_phase(
-    bubble_point: float,
-    dew_point: float,
-    system_pressure: float,
-) -> Literal["liquid", "vapor", "two-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.
-    """
-    assert isinstance(bubble_point, (int, float)), "bubble_point must be a number"
-    assert isinstance(dew_point, (int, float)), "dew_point must be a number"
-    assert isinstance(system_pressure, (int, float)), "system_pressure must be a number"
-    assert bubble_point > 0, "bubble_point must be positive"
-    assert dew_point > 0, "dew_point must be positive"
-    assert system_pressure > 0, "system_pressure must be positive"
-    return (
-        "liquid"
-        if bubble_point < system_pressure
-        else ("two-phase" if dew_point <= system_pressure else "vapor")
-    )
-
-
-def pubchem_description(inchi: str) -> str:
-    """
-    Look for information on PubChem for the InChI.
-
-    Args:
-        inchi (str): The InChI of the molecule.
-    """
-    url = (
-        "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchi/description/json?inchi="
-        + quote(inchi, safe="")
-    )
-    try:
-        with urlopen(url) as ans:
-            ans = loads(ans.read().decode("utf8").strip())
-    except (TypeError, HTTPError, ValueError):
-        ans = "no data available on this molecule in PubChem."
-    return ans