Agent skill · research science · k-dense-ai
rowan
Rowan is a cloud-native molecular modeling and medicinal-chemistry workflow platform with a Python API. Use for pKa and macropKa prediction, conformer and tautomer ensembles, docking and analogue docking, protein-ligand cofolding, MSA generation, molecular dynamics, permeability, descriptor workflows, and related small-molecule or protein modeling tasks. Ideal for programmatic batch screening, multi-step chemistry pipelines, and workflows that would otherwise require maintaining local HPC/GPU infrastructure.
Why this skill is useful
Provides domain-specific commands for molecular modeling and medicinal chemistry workflows that the AI wouldn't reliably generate on its own.
What it needs
Requires rowan-python installed locally. Requires rowan account access. About 7k tokens when loaded. Last updated 2026-08-03. 32,849 stars on the source repository.
What this skill does
Rowan: Cloud-Native Molecular-Modeling and Drug-Design Workflows Overview Rowan is a cloud-native workflow platform for molecular simulation, medicinal chemistry, and structure-based design. Its Python API exposes a unified interface for small-molecule modeling, property prediction, docking, molecular dynamics, and AI structure workflows. Use Rowan when you want to run medicinal-chemistry or molecular-design workflows programmatically without maintaining local HPC infrastructure, GPU provisioning, or a collection of separate modeling tools. Rowan handles all infrastructure, result management, and computation scaling. When to use Rowan Rowan is a good fit for: Quantum chemistry, semiempirical methods, or neural network potentials Batch property prediction (pKa, descriptors, permeability, solubility) Conformer and tautomer ensemble generation Docking workflows (single-ligand, analogue series, pose refinement) Protein-ligand cofolding and MSA generation Multi-step chemistry pipelines (e.g., tautomer search → docking → pose analysis) Batch medicinal-chemistry campaigns where you need consistent, scalable infrastructure Rowan is not the right fit for: Simple molecular I/O (use RDKit directly) Post-HF ab initio quantum chemistry or relativistic calculations Quick start If that prints without error, you're set up correctly. These values and examples were verified against rowan-python 3.1.13. Installation User and webhook management Authentication Set an API key via environment variable (recommended): Or set directly in Python: Verify authentication: Molecule input formats Rowan accepts molecules in the following formats: SMILES (preferred): "CCO", "c1ccccc1O" SMARTS patterns (for some workflows): subset of SMARTS for substructure matching InChI (if supported in your API version): "InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3" The API validates molecule inputs and raises ValueError for an unparseable SMILES or a workflow-incompatible input type. …
How to use it
Reference it in AdaL, Claude Code, Cursor or any coding agent — nothing to install:
@skills k-dense-ai/rowan