rowan
Category: chemistry-and-drug-discovery · License: Proprietary (API key required) · Version: 1.5
Tags: molecular modeling, pKa prediction, docking, computational chemistry, drug discovery
When to use it
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.Example requests
Ask your agent in plain language, for example:- “How do I get the pKa of aspirin with Rowan?”
- “I have 40 analogues of my kinase lead in analogs.csv (SMILES column) and a prepared receptor, kinase.pdb, with a co-crystal ligand as reference. I tried passing the SMILES strings straight into the analogue docking workflow and got a ValueError before submission. Fix this and run the whole series on Rowan, then pull out the best pose and score for each.”
- “I need to know how my carboxylic acid/amine drug candidate will be charged across pH 0-14, and whether it will cross membranes and how soluble it is at pH 7.4. I don’t want to set up any local compute. How would I do that programmatically for a few hundred compounds?”
Install
/plugin marketplace add KalarisLabs/research-agent-skills and install the whole chemistry-and-drug-discovery category with /plugin install chemistry-and-drug-discovery@research-agent-skills.