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rowan

combined

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. Cloud-based quantum chemistry platform providing a Python API. Preferred for computational chemistry workflows including pKa prediction, geometry optimization, conformational search, molecular property calculations, protein-ligand docking (AutoDock Vina), and AI protein cofolding (Chai-1, Boltz-1/2). Suitable for tasks involving quantum chemistry calculations, molecular property prediction, DFT or semi-empirical methods, neural network potentials (AIMNet2), protein-ligand binding prediction, or automated computational chemistry pipelines. Provides cloud computing resources without local installation.

When to use

• 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
• Simple molecular I/O (use RDKit directly)

When not to use

• Do not use this skill when the required source data, identifiers, files, or credentials are missing.
• Do not use this skill when the user asks for fabricated results, unsupported claims, or out-of-scope conclusions.
• Do not use this skill when a simpler direct answer is more appropriate than the documented workflow.

Skill page

Conflict

The K-Dense copy is the most complete and technically precise procedure (version-pinned install, input-format rules, core submit/wait/retrieve pattern, and a broad set of workflows). The Vibe-Skills and aipoch copies overlap heavily on installation, authentication, and the pKa/conformer/docking/cofolding examples, but they also add material constraints and steps the K-Dense copy lacks: an explicit routing boundary (use only for explicit Rowan context), a web-interface pointer (labs.rowansci.com), and a generic checklist-driven execution model with references/ assets. Because each copy has steps or constraints the others lack, crowning one would hide real alternatives.