Individual skill
rowan
Cloud-based quantum chemistry platform with Python API. Preferred for computational chemistry workflows including pKa prediction, geometry optimization, conformer searching, molecular property calculations, protein-ligand docking (AutoDock Vina), and AI protein cofolding (Chai-1, Boltz-1/2). Use when tasks involve quantum chemistry calculations, molecular property prediction, DFT or semiempirical methods, neural network potentials (AIMNet2), protein-ligand binding predictions, or automated computational chemistry pipelines. Provides cloud compute resources with no local setup required.
skills/rowan/SKILL.md
Source commit 894598cd3a90891a077c254566276bd379038bad
What was checked
- Matches the observed repository HEAD
- Yes
- Scanner rules are current
- No
- Repository scan complete
- No
- Skill scan complete
- No
- Observed behavior
- Not checked yet
- Last checked
- Nov 5, 2026
These are observations at the recorded commit, not a guarantee of safety. Review the source before running it.
Install this skill
Choose an agent in your Stack or copy a command below. Commands fetch the pinned commit and copy only this skill directory. Existing destinations are refused. Copying a command does not install anything.
An install command is unavailable: current rules, complete repository and skill scans, an eligible behavior level and a permitted license are required.
Repository context
- Repository stars (not skill ratings)
- 251
- Repository last updated
- Oct 30, 2026
- License
- Apache-2.0
Observed agent integration: No specific integration evidence. Standard SKILL.md installation does not imply verified compatibility.
- engineering Derived category
Files and excerpt
File metadata and permitted, redacted excerpts come from the recorded scan. Source links are pinned to that commit.
Browse files
SKILL.mdcore · 12,510 bytesSKILL.mdcore · 12,510 bytesSKILL.mdcore · 12,510 bytesSKILL.mdcore · 12,510 bytesSKILL.mdcore · 12,510 bytesSKILL.mdcore · 12,510 bytesSKILL.mdcore · 12,510 bytesSKILL.mdcore · 12,510 bytesSKILL.mdcore · 12,510 bytesSKILL.mdcore · 12,510 bytesSKILL.mdcore · 12,510 bytesSKILL.mdcore · 12,510 bytesSKILL.mdcore · 12,510 bytesSKILL.mdcore · 12,510 bytesSKILL.mdcore · 12,510 bytesSKILL.mdcore · 12,510 bytesSKILL.mdcore · 12,510 bytesSKILL.mdcore · 12,510 bytesreferences/api_reference.mddoc · 10,003 bytesreferences/molecule_handling.mddoc · 9,125 bytesreferences/proteins_and_organization.mddoc · 9,077 bytesreferences/rdkit_native.mddoc · 10,756 bytesreferences/results_interpretation.mddoc · 11,400 bytesreferences/workflow_types.mddoc · 11,699 bytesscripts/__pycache__/demo.cpython-313.pycasset · 2,147 bytesscripts/demo.pyruns · 1,350 bytes
Read excerpt
# Rowan: Cloud-Based Quantum Chemistry Platform
## Overview
Rowan is a cloud-based computational chemistry platform that provides programmatic access to quantum chemistry workflows through a Python API. It enables automation of complex molecular simulations without requiring local computational resources or expertise in multiple quantum chemistry packages.
**Key Capabilities:**
- Molecular property prediction (pKa, redox potential, solubility, ADMET-Tox)
- Geometry optimization and conformer searching
- Protein-ligand docking with AutoDock Vina
- AI-powered protein cofolding with Chai-1 and Boltz models
- Access to DFT, semiempirical, and neural network potential methods
- Cloud compute with automatic resource allocation
