Data & ReproProtein Structure & DesignK-Dense-AI/claude-scientific-skillsData & Reproduction

Rowan

Maintainer K-Dense Inc. · Last updated April 1, 2026

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 optimi.

Claude CodeAnalysisReproductionrowanchemistrypackagecheminformatics & drug discovery

Original source

K-Dense-AI/claude-scientific-skills

https://github.com/K-Dense-AI/claude-scientific-skills/tree/main/scientific-skills/rowan

Maintainer: K-Dense Inc.
License: Proprietary (API key required)
Last updated: April 1, 2026

Skill Snapshot

Key Details From SKILL.md

2 min

Key Notes

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.

Source Doc

Excerpt From SKILL.md

Authentication

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

Option 1: Direct assignment

Option 2: Environment variable (recommended)

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

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

Use cases

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.

Not for

Do not rely on this catalog entry alone for installation or maintenance details.

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