rowan-mcp 0.1.0__py3-none-any.whl

rowan_mcp-0.1.0.dist-info/METADATA

@@ -0,0 +1,216 @@
+Metadata-Version: 2.4
+Name: rowan-mcp
+Version: 0.1.0
+Summary: Model Context Protocol server for Rowan computational chemistry platform
+Project-URL: Homepage, https://github.com/k-yenko/rowan-mcp
+Author-email: Katherine Yenko <katherineyenko@example.com>
+License: MIT
+Classifier: Development Status :: 3 - Alpha
+Classifier: Intended Audience :: Science/Research
+Classifier: License :: OSI Approved :: MIT 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: Topic :: Scientific/Engineering :: Chemistry
+Requires-Python: >=3.10
+Requires-Dist: fastapi>=0.104.0
+Requires-Dist: fastmcp>=0.2.0
+Requires-Dist: pubchempy>=1.0.4
+Requires-Dist: pydantic>=2.0.0
+Requires-Dist: python-dotenv>=1.0.0
+Requires-Dist: rdkit>=2025.3.2
+Requires-Dist: rowan-python>=0.1.0
+Requires-Dist: typing-extensions>=4.0.0
+Requires-Dist: uvicorn>=0.24.0
+Provides-Extra: dev
+Requires-Dist: black>=23.0.0; extra == 'dev'
+Requires-Dist: isort>=5.0.0; extra == 'dev'
+Requires-Dist: mypy>=1.0.0; extra == 'dev'
+Requires-Dist: pytest>=7.0.0; extra == 'dev'
+Description-Content-Type: text/markdown
+
+# Rowan MCP Server
+
+This project wraps an MCP (Model Context Protocol) around Rowan's tools, making it easy for users to submit complex quantum chemistry calculations in natural everyday language. 
+
+---
+
+## **Quick Install - Desktop Extension**
+
+**For Claude Desktop users - this is the easiest way:**
+
+1. **Download** the extension: [`rowan-dxt.dxt`](./rowan-dxt.dxt) 
+2. **Drag and drop** the file into **Claude Desktop > Settings > Extensions**
+3. **Enter your API key** from [labs.rowansci.com](https://labs.rowansci.com) 
+4. **Enable** the MCP tool in the extension settings
+5. **Start chatting** Try: *"Using the Rowan MCP tool, calculate the pKa of aspirin"*
+
+That's it - no command line setup needed!
+
+---
+
+## **Manual Installation**
+
+**For developers or users who prefer command-line setup:**
+
+### **1. Clone and Setup**
+```bash
+git clone https://github.com/k-yenko/rowan-mcp.git
+cd rowan-mcp
+uv sync
+```
+
+### **2. Get API Key**
+- Visit [labs.rowansci.com](https://labs.rowansci.com)
+- Create free account → Generate API key
+
+### **3. Configure Your MCP Client**
+
+**Claude Desktop Example:**
+```json
+{
+  "mcpServers": {
+    "rowan": {
+      "command": "uv",
+      "args": ["run", "python", "-m", "rowan_mcp"],
+      "cwd": "/path/to/rowan-mcp",
+      "env": {
+        "ROWAN_API_KEY": "your_api_key_here"
+      }
+    }
+  }
+}
+```
+
+*Replace `/path/to/rowan-mcp` with the actual path where you cloned the repository*
+
+**To find your path:**
+```bash
+# After cloning, run this in the rowan-mcp directory:
+pwd
+# Copy the output and use it as your "cwd" value
+```
+
+### **4. Start Using**
+Ask your AI: *"Calculate the pKa of aspirin"* or *"Optimize the geometry of caffeine"*
+
+### **Alternative: Use .env file**
+Instead of putting your API key in the MCP config, create a `.env` file:
+```bash
+# In the rowan-mcp directory:
+echo "ROWAN_API_KEY=your_actual_api_key_here" > .env
+```
+
+Then use this simpler config (no env section needed):
+```json
+{
+  "mcpServers": {
+    "rowan": {
+      "command": "uv",
+      "args": ["run", "python", "-m", "rowan_mcp"],
+      "cwd": "/path/to/rowan-mcp"
+    }
+  }
+}
+```
+
+---
+
+## **What You Can Do** 
+
+Ask the LLM to:
+- **Calculate drug properties**: *"Predict drug-likeness of aspirin"*
+- **Optimize molecular structures**: *"Optimize the geometry of aspirin"*  
+- **Predict chemical behavior**: *"What's the pKa of acetic acid?"*
+- **Run calculations**: *"Calculate the HOMO and LUMO of benzene"*
+
+## **System Requirements**
+
+- **Python 3.10+** (Python 3.11+ recommended)
+- **[uv](https://docs.astral.sh/uv/) package manager** 
+- **Rowan API key** (free at [labs.rowansci.com](https://labs.rowansci.com))
+- **MCP-compatible client** (Claude Desktop, Continue, etc.)
+
+## **Testing Your Setup**
+
+You can test the server directly:
+```bash
+# In the rowan-mcp directory:
+uv run python -m rowan_mcp --help
+```
+
+## **Development**
+
+The installation above is the same for development! Additional commands:
+```bash
+# Run server in HTTP/SSE mode  
+uv run python -m rowan_mcp --http
+
+# Run server in STDIO mode (default)
+uv run python -m rowan_mcp
+```
+
+---
+
+## Available Tools
+
+### Chemistry Calculations
+- `rowan_basic_calculation` - Energy, optimization, frequencies
+- `rowan_multistage_opt` - geometry optimization  
+- `rowan_electronic_properties` - HOMO/LUMO, orbitals
+- `rowan_molecular_dynamics` - MD simulations
+
+### Molecular Properties
+- `rowan_pka` - Acid/base strength
+- `rowan_conformers` - Conformational search
+- `rowan_tautomers` - Tautomer enumeration
+- `rowan_descriptors` - ML-ready molecular features
+- `rowan_solubility` - Aqueous solubility
+- `rowan_redox_potential` - Electrochemical potentials
+
+### Drug Discovery
+- `rowan_admet` - ADME-Tox properties
+
+
+### Reactivity Analysis  
+- `rowan_fukui` - Reactivity sites
+- `rowan_spin_states` - Spin multiplicities
+
+### Project Management
+- `rowan_folder_create/list/update/delete` - Organize calculations
+- `rowan_workflow_create/list/status/stop` - Manage workflows
+
+## Requirements
+
+- Python 3.10+
+- Rowan API key
+- MCP-compatible AI assistant (Claude Desktop, etc.)
+
+## Getting Help
+
+- **Documentation**: [docs.rowansci.com](https://docs.rowansci.com/)
+- or ping me! 
+
+---
+
+## **Todo**
+
+- [ ] Remove unnecessary AI spaghetti formatting 🙃
+- [ ] Some complex conformer searches hang on "running"
+- [ ] Edit MCP one-liner context
+- [ ] Transition state finding and IRC
+- [X] `rowan_scan` - Potential energy surfaces
+- [ ] `rowan_docking` - Protein-ligand docking
+- [X] add in h-bond, BDE and macroscopic pka, logD, BBB
+- [ ] Folder listing API bug (returns 500 error) - Rowan side?
+- [ ] Multistage optimization sometimes shows unexpected imaginary frequencies
+- [ ] Some calculations show as finished in logs but not in Rowan UI
+
+## Citation
+
+If you use this MCP tool in your research, please cite the underlying Rowan platform:
+
+Rowan Scientific. https://www.rowansci.com (accessed 2025-07-01).
+
+For complete citation information including specific computational engines, methods, and workflows used in your calculations, please refer to [Rowan's citation guidelines](https://docs.rowansci.com/citations).

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rowan_mcp-0.1.0.dist-info/WHEEL

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+Wheel-Version: 1.0
+Generator: hatchling 1.27.0
+Root-Is-Purelib: true
+Tag: py3-none-any

rowan_mcp-0.1.0.dist-info/entry_points.txt

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+[console_scripts]
+rowan-mcp = rowan_mcp.server:main