computational-chemistry-and-biology

v0.0.2

Run computational chemistry and structural biology calculations through Rowan MCP tools or rowan-python

Codex1 skill

by RowanMIT21updated 4 days ago

Source

$ git clone https://github.com/rowansci/rowan-python

Clone the source, then follow the repository's marketplace instructions for your runtime. The repository root is the plugin root.

Layout

computational-chemistry-and-biology/

├── .codex-plugin/plugin.json
└── skills/computational-chemistry-and-biology/SKILL.md

Skills1

computational-chemistry-and-biologyskills/computational-chemistry-and-biology/SKILL.md

Run computational chemistry and structural biology calculations on the Rowan platform through Rowan MCP tools or the `rowan` Python package. Use when the user wants to run Rowan workflows, or mentions Rowan, computational chemistry, structural biology, or molecular or protein simulation.

Manifests1

.codex-plugin/plugin.json

{
  "name": "computational-chemistry-and-biology",
  "version": "0.0.2",
  "description": "Run computational chemistry and structural biology calculations through Rowan MCP tools or rowan-python",
  "skills": "./skills/",
  "author": {
    "name": "Rowan",
    "email": "eli@rowansci.com",
    "url": "https://rowansci.com"
  },
  "homepage": "https://rowansci.com",
  "repository": "https://github.com/rowansci/rowan-python",
  "license": "MIT",
  "keywords": [
    "computational chemistry",
    "structural biology",
    "molecular simulation",
    "Rowan"
  ],
  "interface": {
    "displayName": "Rowan Computational Chemistry",
    "shortDescription": "Run computational chemistry and structural biology workflows with Rowan.",
    "longDescription": "Use Rowan to choose and run molecular and protein workflows, including quantum chemistry, docking, molecular dynamics, protein structure prediction, and cheminformatics. The bundled skill provides shared scientific and workflow guidance for Rowan MCP tools and rowan-python, including safe defaults, result retrieval patterns, and detailed references.",
    "developerName": "Rowan",
    "category": "Science",
    "capabilities": [
      "Read",
      "Compute"
    ],
    "websiteURL": "https://rowansci.com",
    "defaultPrompt": [
      "Run a Rowan calculation for this molecule.",
      "Help me choose a Rowan workflow for my chemistry question.",
      "Analyze this protein-ligand system with Rowan."
    ]
  }
}