Model molecular structures and predict drug properties
rowanskillsetup L2★27,559
K-Dense-AI/scientific-agent-skills ↗What it does
Run cloud-native molecular modeling workflows
Best for
Running medicinal-chemistry pipelines (pKa, docking, conformers, MD) without maintaining local HPC or GPU infrastructure.
Inputs
- · SMILES or InChI
- · Protein structure (optional)
- · Workflow type (pKa, docking, conformer, etc)
Outputs
- · pKa predictions
- · Conformer/tautomer ensembles
- · Docking poses
- · Molecular descriptors
Requires
- · Rowan REST API
- · API key
- · rowan-python package
Preconditions
Rowan API key; sufficient credits; molecule in valid format
Failure modes
- · Out of credits mid-workflow
- · Invalid SMILES rejected
- · GPU workflows exceed user quota
Trust signals
- · Credit-based pricing
- · GPU-accelerated workflows
- · Batch submission for analogue series
- · Free tier: 20 credits/week