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lib-rowan

Perform quantum chemistry computations via a Python API for pKa prediction and molecular tasks.

Updated Mar 13, 2026
Search Tags:#drug discovery#computational chemistry#quantum chemistry#molecular modeling#protein docking#AI protein folding
One-click install
npx skills add https://github.com/biomaps-infra/blender-opencode --skill lib-rowan
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: lib-rowan
Source: https://github.com/biomaps-infra/blender-opencode/tree/main/.opencode/skills/lib-rowan
Command: npx skills add https://github.com/biomaps-infra/blender-opencode --skill lib-rowan

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes scripts (resource) and references (resource) components.

What problem does it solve?

This Skill provides cloud-based access to advanced quantum chemistry calculations, eliminating the need for local high-performance computing resources and complex software installations.

Core Features & Use Cases

  • Quantum Chemistry Workflows: Perform pKa predictions, geometry optimizations, conformer searches, molecular property calculations, protein-ligand docking, and AI protein cofolding.
  • Cloud Compute: Leverages scalable cloud resources for demanding computational tasks.
  • Use Case: A researcher needs to predict the pKa of a novel drug candidate. Instead of setting up complex local software, they can use this Skill to submit the molecule via its Python API and receive the predicted pKa value.

Quick Start

Use the lib-rowan skill to calculate the pKa of the molecule represented by the SMILES string 'c1ccccc1O'.

Frequently Asked Questions about lib-rowan

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I run quantum chemistry calculations like pKa prediction without local setup?▼

Cloud quantum chemistry platforms provide pKa prediction and geometry optimization via a Python API. This approach leverages scalable cloud compute resources, eliminating the need for local high-performance hardware or complex software installations.

Can I perform protein-ligand docking and AI protein cofolding using a Python API?▼

Protein-ligand docking and AI protein cofolding are supported via a Python API. The platform integrates AutoDock Vina for docking and leverages Chai-1 and Boltz models for AI protein cofolding directly through scalable cloud compute resources.

What computational chemistry methods are available for molecular property calculations?▼

Molecular property calculations support DFT, semiempirical, and neural network potentials. These quantum chemistry workflows enable geometry optimization, conformer searching, and property predictions via scalable cloud compute resources accessed through a Python API.

Does this cloud quantum chemistry platform require any local dependencies?▼

No local dependencies are required for this cloud quantum chemistry platform. It provides cloud-based access to advanced computational chemistry tasks entirely through a Python API, leveraging remote scalable compute resources for demanding calculations.

How do I predict the pKa of a drug candidate from a SMILES string?▼

To predict the pKa of a drug candidate, submit a molecule represented by a SMILES string through the platform's Python API. The cloud quantum chemistry platform processes the input and returns the predicted pKa value without requiring local software.

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