rowan
Rowan is a cloud-native molecular modeling and medicinal-chemistry workflow
by k-dense-aiFree
Description
rowan is an agent skill for Rowan, a cloud-native platform for molecular modelling and medicinal chemistry, used through its Python API. Use it to run pKa and macropKa prediction, conformer and tautomer ensemble generation, docking workflows for single ligands, analogue series and pose refinement, protein-ligand cofolding and MSA generation, and property prediction such as solubility and permeability. It also covers quantum chemistry, semiempirical methods and neural network potentials, and molecular dynamics. The platform runs the compute on hosted infrastructure, so you do not need to maintain local HPC systems or GPUs yourself. The skill explains that the available workflows depend on your account, and that the service manages both the compute and the results. Batch medicinal-chemistry campaigns that need consistent, scalable infrastructure are a good fit. It is part of the k-dense-ai scientific agent skills repository on GitHub, which has about 49,600 stars. The listing shows it as free, and it has about 1,700 installs. Its security audits show passes from Gen Agent Trust Hub and Socket, with a warning from Snyk.…
Highlights
- pKa and macropKa prediction
- Conformer and tautomer ensembles
- Docking and pose refinement
- Protein-ligand cofolding
- Hosted compute with a Python API
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rowan FAQ
What is Rowan?
A cloud-native platform for molecular simulation, medicinal chemistry and structure-based design, with a Python API.
Do I need local GPUs?
No. The skill says the service provides hosted compute, so you do not maintain local HPC or GPU infrastructure.
Which workflows are available?
pKa prediction, conformer and tautomer ensembles, docking, cofolding, property prediction and molecular dynamics, depending on the account.
Does the service manage results?
Yes. The skill says the service manages hosted compute and results.
How do I install it?
Run npx skills add https://github.com/k-dense-ai/scientific-agent-skills --skill rowan.
Is it checked for security?
Its security audits show passes from Gen Agent Trust Hub and Socket, and a warning from Snyk.
What are the best rowan alternatives?
Popular alternatives to rowan include datamol, deepchem and medchem. See all rowan alternatives