rowan

SUMMARY

What it does

Rowan is a cloud-native molecular modeling and medicinal-chemistry workflow platform with a Python API. The skill provides guidance for using Rowan's Python API to perform tasks such as pKa and macropKa prediction, conformer and tautomer ensemble generation, docking and analogue docking, protein-ligand cofolding, MSA generation, molecular dynamics, permeability, descriptor workflows, and related small-molecule or protein modeling tasks. It is designed for programmatic batch screening, multi-step chemistry pipelines, and workflows that would otherwise require maintaining local HPC/GPU infrastructure. The skill includes instructions for installation, authentication via API key, molecule input formats, core usage patterns, project and folder organization, workflow decision trees, protein utilities, batch submission, webhooks, and access/pricing details. It also references additional documentation files for workflow catalogs, batch and webhook handling, access and pricing, end-to-end examples, and troubleshooting.