gnnepcsaft-mcp-server 0.2.3__py3-none-any.whl → 0.3.0__py3-none-any.whl

gnnepcsaft_mcp_server-0.3.0.dist-info/METADATA

@@ -0,0 +1,100 @@
+Metadata-Version: 2.3
+Name: gnnepcsaft-mcp-server
+Version: 0.3.0
+Summary: Model Context Protocol server for GNNePCSAFT tools
+License: GNU General Public License v3.0
+Author: wildsonbbl
+Author-email: wil_bbl@hotmail.com
+Requires-Python: >=3.10
+Classifier: License :: Other/Proprietary License
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
+Requires-Dist: feos (>=0.8.0,<0.9.0)
+Requires-Dist: gnnepcsaft (>=0.2.4)
+Requires-Dist: mcp (>=1.6.0,<2.0.0)
+Requires-Dist: numpy (>=2.2.4,<3.0.0)
+Requires-Dist: onnxruntime (>=1.21.0,<2.0.0)
+Requires-Dist: rdkit (>=2024.9.6,<2025.0.0)
+Requires-Dist: si-units (>=0.11.0,<0.12.0)
+Description-Content-Type: text/markdown
+
+# GNNEPCSAFT MCP Server
+
+## What is GNNEPCSAFT MCP Server?
+
+GNNEPCSAFT MCP Server is an implementation of the [Model Context Protocol (MCP)](https://modelcontextprotocol.io/introduction) for [GNNePCSAFT](https://github.com/wildsonbbl/gnnepcsaft) tools. It enables seamless communication and context management between large language models (LLMs) and clients for advanced thermodynamic calculations. GNNePCSAFT leverages Graph Neural Networks (GNNs) to estimate [ePC-SAFT](https://en.wikipedia.org/wiki/PC-SAFT) parameters, allowing property predictions such as density and vapor pressure for any molecule, even without experimental data. [FeOS](https://github.com/feos-org/feos) is used for PC-SAFT calculations.
+
+---
+
+## Key Features
+
+- **Estimate ePC-SAFT parameters** using GNNs
+- **Calculate density, vapor pressure, enthalpy of vaporization, critical points, and others**
+- **Support for pure components and mixtures**
+- **Automatic data collection from PubChem** for any molecule
+- **Designed for thermodynamics-aware LLMs**
+
+---
+
+## How to Use
+
+### Installation
+
+You need [uvx](https://docs.astral.sh/uv/) installed.
+
+### Starting the Server
+
+```bash
+uvx --from gnnepcsaft-mcp-server gnnepcsaftmcp
+```
+
+### Example: Claude Desktop Configuration
+
+```json
+{
+  "mcpServers": {
+    "gnnepcsaft": {
+      "command": "uvx",
+      "args": ["--from", "gnnepcsaft-mcp-server", "gnnepcsaftmcp"]
+    }
+  }
+}
+```
+
+---
+
+## Use Cases
+
+- Predicting thermodynamic properties for new or existing molecules
+- Running property calculations for mixtures in research or industry
+- Integrating with LLMs for chemistry and materials science applications
+- Automating data collection and property estimation in pipelines
+
+---
+
+## FAQ
+
+**Q: What do I need to run the server?**  
+A: You need Python, [uvx](https://docs.astral.sh/uv/), and the GNNEPCSAFT MCP Server package.
+
+**Q: Can I use this for mixtures as well as pure components?**  
+A: Yes, the server supports both pure components and mixtures.
+
+**Q: Where does the molecular data come from?**  
+A: The server can automatically fetch molecular information from PubChem.
+
+**Q: What calculations are supported?**  
+A: Density, vapor pressure, enthalpy of vaporization, critical points, and ePC-SAFT parameter estimation.
+
+**Q: Is this open source?**  
+A: Yes, it is licensed under the GNU General Public License v3.0.
+
+---
+
+## License
+
+GNU General Public License v3.0
+

gnnepcsaft_mcp_server-0.3.0.dist-info/RECORD

@@ -0,0 +1,11 @@
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+gnnepcsaft_mcp_server/mcp_server.py,sha256=bjxUDiRu5mZFWuqwRuPsy1l-LHQNt_kW_wxjNEnp444,1146
+gnnepcsaft_mcp_server/models/.gitignore,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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+gnnepcsaft_mcp_server/plot_utils.py,sha256=-iUZy-54bF1Sv-5Nuug4DjOACI7KA97YxiizJKK_E0E,786
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+gnnepcsaft_mcp_server-0.3.0.dist-info/WHEEL,sha256=b4K_helf-jlQoXBBETfwnf4B04YC67LOev0jo4fX5m8,88
+gnnepcsaft_mcp_server-0.3.0.dist-info/entry_points.txt,sha256=5tsnxZG8Vtdrr3CT-8Pv35RjpcDiR0L28cYxxHeCsPI,70
+gnnepcsaft_mcp_server-0.3.0.dist-info/RECORD,,

{gnnepcsaft_mcp_server-0.2.3.dist-info → gnnepcsaft_mcp_server-0.3.0.dist-info}/WHEEL

@@ -1,4 +1,4 @@
 Wheel-Version: 1.0
-Generator: poetry-core 2.1.2
+Generator: poetry-core 2.1.3
 Root-Is-Purelib: true
 Tag: py3-none-any

gnnepcsaft_mcp_server-0.2.3.dist-info/METADATA

@@ -1,66 +0,0 @@
-Metadata-Version: 2.3
-Name: gnnepcsaft-mcp-server
-Version: 0.2.3
-Summary: Model Context Protocol server for GNNePCSAFT tools
-License: GNU General Public License v3.0
-Author: wildsonbbl
-Author-email: wil_bbl@hotmail.com
-Requires-Python: >=3.10
-Classifier: License :: Other/Proprietary License
-Classifier: Programming Language :: Python :: 3
-Classifier: Programming Language :: Python :: 3.10
-Classifier: Programming Language :: Python :: 3.11
-Classifier: Programming Language :: Python :: 3.12
-Classifier: Programming Language :: Python :: 3.13
-Requires-Dist: feos (>=0.8.0,<0.9.0)
-Requires-Dist: gnnepcsaft (>=0.2.4)
-Requires-Dist: mcp (>=1.6.0,<2.0.0)
-Requires-Dist: numpy (>=2.2.4,<3.0.0)
-Requires-Dist: onnxruntime (>=1.21.0,<2.0.0)
-Requires-Dist: rdkit (>=2024.9.6,<2025.0.0)
-Requires-Dist: si-units (>=0.11.0,<0.12.0)
-Description-Content-Type: text/markdown
-
-# GNNEPCSAFT MCP Server
-
-## Overview
-
-This is the Model Context Protocol ([MCP](https://modelcontextprotocol.io/introduction)) server implementation for [GNNePCSAFT](https://github.com/wildsonbbl/gnnepcsaft) tools. The server handles communication and context management between LLM models and clients using the MCP protocol. GNNePCSAFT is a Graph Neural Network ([GNN](https://en.wikipedia.org/wiki/Graph_neural_network)) that can estimate [ePC-SAFT](https://en.wikipedia.org/wiki/PC-SAFT) parameters. This allows thermodynamic calculations like density and vapor pressure without experimental data for any molecule. [FeOS](https://github.com/feos-org/feos) is used for the PC-SAFT calculations.
-
-## Features
-
-- Calculates density, vapor pressure, enthalpy of vaporization and critical points
-- Estimates ePC-SAFT parameters
-- Thermodynamic calculations for pure components and mixtures
-- Collects information from PubChem, if any, for any molecule
-- Allows thermodynamics-aware LLMs
-
-## Installation
-
-You're gonna need [uvx](https://docs.astral.sh/uv/).
-
-## Usage
-
-The command to start the server would be:
-
-```bash
-uvx --from gnnepcsaft-mcp-server gnnepcsaftmcp
-```
-
-[Claude Desktop](https://claude.ai/download) config to start the MCP server:
-
-```json
-{
-  "mcpServers": {
-    "gnnepcsaft": {
-      "command": "uvx",
-      "args": ["--from", "gnnepcsaft-mcp-server", "gnnepcsaftmcp"]
-    }
-  }
-}
-```
-
-## License
-
-GNU General Public License v3.0
-

gnnepcsaft_mcp_server-0.2.3.dist-info/RECORD

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