rowan

rowan is a skill for Claude Code, Codex from LeonChaoX/qinyan-academic-skills. It costs 115 tokens per session (3,227 once invoked), scanned A, original, MIT.

A cloud service with a Python API for computational chemistry, the use of computer simulations to study molecules. It runs molecular calculations, structure optimization, protein-ligand docking, and AI-based protein cofolding without requiring local cluster hardware.

In plain words
What is it for?
Use it to predict properties such as pKa and solubility, optimize molecular geometry, search molecular conformations, dock compounds to proteins, and model protein structures with paired molecules.
Why use it?
It brings several chemistry simulation methods behind one programmatic interface and handles cloud computing resources. This reduces the setup needed to run demanding calculations locally.

Skill for Claude CodeCodex

Written for no agent in particular: nothing here depends on one.

Good fit Use it to predict properties such as pKa and solubility, optimize molecular geometry, search molecular conformations, dock compounds to proteins, and model protein structures with paired molecules.

Compare 6 skills from other repositories ↓
Install with agentmods
npx agentmods add skills/leonchaox/qinyan-academic-skills/rowan
Install

Getting it into your agent

One page per mod, every tool's command on it. A separate URL per tool would split the same page into five that compete with each other.

Any agent
npx skills add LeonChaoX/qinyan-academic-skills --skill rowan
Clone the repo
git clone --depth 1 https://github.com/LeonChaoX/qinyan-academic-skills

Made for: Claude Code, Codex.

Wrote this? Show the measurements

A badge with what this costs and how it scanned, read live from this page, so it follows the numbers instead of freezing them. Markdown for a README, HTML for a documentation site or a project page.

agentmods badge for rowan

README.md
[![agentmods](https://agentmods.dev/badge/skills/leonchaox/qinyan-academic-skills/rowan/github.svg)](https://agentmods.dev/skills/leonchaox/qinyan-academic-skills/rowan)
Your own site
<a href="https://agentmods.dev/skills/leonchaox/qinyan-academic-skills/rowan"><img src="https://agentmods.dev/badge/skills/leonchaox/qinyan-academic-skills/rowan/github.svg" alt="Measured on agentmods" height="20"></a>

Or the 80×15 button, for a site that already has a row of RSS and ATOM ones. Only the verdict fits; the numbers stay here.

agentmods 80×15 button for rowan

Your own site · 80×15
<a href="https://agentmods.dev/skills/leonchaox/qinyan-academic-skills/rowan"><img src="https://agentmods.dev/badge/skills/leonchaox/qinyan-academic-skills/rowan.svg" alt="Reviewed on agentmods" width="80" height="20"></a>
Per session 115 Skills are progressive disclosure: only the name and description are preloaded; the body loads when the skill is used.
When invoked 3,227 The whole file, excluding the scripts and references it only reads on demand.
Security scan A 0 findings. A grade says what 26 rules found in the file — not that it is safe. Third-party audits
  • NVIDIA SkillSpector warn 7 Sept 2026
SkillSpector: 2 findings, up to high

These are SkillSpector’s own severities. On a checked sample its high-severity flags on skills were ~96% false positives — a documented command, a public API, a “never do X” rule — so we show them as a caution to read, not a verdict. Why →

  • high YARA Match · line 3
    YARA rule matched a hack tool or exploit indicator (offensive tools, reconnaissance, privilege escalation, or exploit frameworks).
    Fix: Remove offensive tool references and exploit code. Legitimate agent skills should not contain penetration testing tools, exploit frameworks, or reconnaissance utilities.
  • medium analysis-evasion · line 1
    Suspicious Unicode normalization or mixed-script content
    Fix: Review the flagged content for security risks. Ensure no credentials, secrets, or sensitive data are exposed.
How audits are shown
Origin original No closer match found in the catalogue.
Token cost

What it costs to keep this loaded

Counted locally with the o200k_base tokenizer, which is exact for GPT models; Claude uses its own tokenizer and its counts differ. Treat this as one consistent yardstick across the catalogue rather than a bill. Prices are per million input tokens.

ModelPer sessionOnce invoked
Fable 5.1 $0.00115 $0.03227
Opus 5.5 $0.00046 $0.01291
Sonnet 5.5 $0.00023 $0.00645
Haiku 4.5 $0.00012 $0.00323

Measured 1mo ago against content hash 9690cf9dbe3c, method: parsed. Prices are Anthropic first-party input rates as of 2026-10-07, from the pricing page.

Security

Grade A, and why

rowan scanned grade A with 0 findings against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 1mo ago.

A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.

Nothing flagged

None of the 26 patterns this scan looks for appear in this file: no shell pipes, no recursive deletes, no credential paths, no hidden text, no instruction-override or anti-refusal phrasing, no agent-config snooping. That is not a guarantee, it is the absence of the things that are checkable.

Origin

Copies of this mod

1 near-identical copy found in the catalogue:

  • rowan — 100% identical, 0 lines differ
skills/06-化学信息与药物发现/rowan/SKILL.md · 428 lines

How it starts

The opening of the file, as written. The whole thing — 428 lines — stays where its author put it; the contents beside it link to each section on GitHub.

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

Why Rowan:

  • No local compute cluster required
  • Unified API for dozens of computational methods
  • Results viewable in web interface at labs.rowansci.com
  • Automatic resource scaling

Installation and Authentication

Installation

uv pip install rowan-python

Authentication

Generate an API key at labs.rowansci.com/account/api-keys.

Option 1: Direct assignment

import rowan
rowan.api_key = "your_api_key_here"

Option 2: Environment variable (recommended)

export ROWAN_API_KEY="your_api_key_here"

The API key is automatically read from ROWAN_API_KEY on module import.

Verify Setup

import rowan

# Check authentication
user = rowan.whoami()
print(f"Logged in as: {user.username}")
print(f"Credits available: {user.credits}")

Core Workflows

1. pKa Prediction

Calculate the acid dissociation constant for molecules:

import rowan
import stjames

# Create molecule from SMILES
mol = stjames.Molecule.from_smiles("c1ccccc1O")  # Phenol

# Submit pKa workflow
workflow = rowan.submit_pka_workflow(
    initial_molecule=mol,
    name="phenol pKa calculation"
)

# Wait for completion
workflow.wait_for_result()
workflow.fetch_latest(in_place=True)

# Access results
print(f"Strongest acid pKa: {workflow.data['strongest_acid']}")  # ~10.17

Read the full file on GitHub · 428 lines

Files

What ships with it

6 files beside SKILL.md in the same directory: the scripts, references and assets a skill reads on demand. Not counted in the per-session cost; read them before you install if any of them is executable.

Changes

What this file has done since we first saw it

Hashed on every crawl. A supply-chain change to an agent config is a question of when, not whether, so the history is kept rather than the latest state alone.

  1. 1mo ago First seen · 428 lines · 115 tokens per session scan A 9690cf9dbe3c

Subscribe to this mod's changes

rowan is a skill published in the GitHub repository LeonChaoX/qinyan-academic-skills (979 stars, last pushed 3mo ago), licensed MIT. It adds 115 tokens to every session and 3,227 once invoked, about $0.0005 per session on Opus 5.5. A static security scan graded it A with 0 findings. No closer match exists in the catalogue, so it is treated as the original; first seen 2026-09-03.

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