gnnepcsaft-mcp-server 0.1.3__tar.gz → 0.2.3__tar.gz

{gnnepcsaft_mcp_server-0.1.3 → gnnepcsaft_mcp_server-0.2.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.3
 Name: gnnepcsaft-mcp-server
-Version: 0.1.3
+Version: 0.2.3
 Summary: Model Context Protocol server for GNNePCSAFT tools
 License: GNU General Public License v3.0
 Author: wildsonbbl

{gnnepcsaft_mcp_server-0.1.3 → gnnepcsaft_mcp_server-0.2.3}/gnnepcsaft_mcp_server/mcp_server.py

@@ -4,6 +4,7 @@ from typing import Any, Callable, List
 
 from mcp.server.fastmcp import FastMCP
 
+from .plot_utils import v3000_mol_block
 from .utils import (
     batch_convert_pure_density_to_kg_per_m3,
     batch_critical_points,
@@ -39,6 +40,7 @@ fn_list: List[Callable[..., Any]] = [
     mixture_vapor_pressure,
     pubchem_description,
     pure_phase,
+    v3000_mol_block,
 ]
 for fn in fn_list:
     mcp.add_tool(fn)

gnnepcsaft_mcp_server-0.2.3/gnnepcsaft_mcp_server/plot_utils.py

@@ -0,0 +1,28 @@
+"plot utils"
+
+from rdkit.Chem import AllChem as Chem
+
+from .utils import smilestoinchi
+
+
+def v3000_mol_block(smiles: str) -> str:
+    """Returns a V3000 Mol block for a molecule.
+
+    Args:
+        smiles (str): SMILES of the molecule.
+
+    """
+    inchi = smilestoinchi(smiles)
+
+    mol = Chem.MolFromInchi(inchi)
+    mol = Chem.AddHs(mol)  # type: ignore
+    params = Chem.ETKDGv3()  # type: ignore
+    params.randomSeed = 0xF00D
+    result = Chem.EmbedMolecule(mol, params)  # type: ignore
+    if result == 0:
+        Chem.MMFFOptimizeMolecule(  # type: ignore
+            mol, maxIters=1000, nonBondedThresh=100, ignoreInterfragInteractions=False
+        )
+    # mol = Chem.RemoveHs(mol, implicitOnly=False)
+    imgmol = Chem.MolToV3KMolBlock(mol)  # type: ignore
+    return imgmol

{gnnepcsaft_mcp_server-0.1.3 → gnnepcsaft_mcp_server-0.2.3}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "gnnepcsaft-mcp-server"
-version = "0.1.3"
+version = "0.2.3"
 description = "Model Context Protocol server for GNNePCSAFT tools"
 authors = [
     {name = "wildsonbbl",email = "wil_bbl@hotmail.com"}
@@ -22,7 +22,7 @@ dependencies = [
 gnnepcsaftmcp = 'gnnepcsaft_mcp_server.mcp_server:run'
 
 [tool.poetry]
-include = ["gnnepcsaft_mcp_server/models/assoc_8.onnx", "gnnepcsaft_mcp_server/models/assoc_8.onnx.data", "gnnepcsaft_mcp_server/models/msigmae_7.onnx", "gnnepcsaft_mcp_server/models/msigmae_7.onnx.data"]
+include = ["gnnepcsaft_mcp_server/models/assoc_8.onnx", "gnnepcsaft_mcp_server/models/msigmae_7.onnx"]