molecular-router

Route molecular tool requests to RDKit or AmberTools sub-skills.

181|20|Updated Apr 29, 2026

Search Tags:#workflow #routing #conformers #rdkit #parameterization #molecular #ambertools

Ready to run

npx skills add https://github.com/Hello-QM/catgo-LRG --skill molecular-router

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: molecular-router
Source: https://github.com/Hello-QM/catgo-LRG/tree/main/server/catgo/workflow/skills/molecular
Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill molecular-router

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Route molecular tool requests to the correct sub-skill, enabling seamless delegation between RDKit-based conformer generation, representations, fingerprints, and AmberTools-based parameterization for small molecules.

Core Features & Use Cases

Routing Table: Directs user intents to either rdkit/SKILL.md or antechamber/SKILL.md based on the requested task.
Quick Decision Guide: Maps actions like generate conformers, SMILES handling, descriptors, or force-field parameterization to the appropriate sub-skill.
Real-world Use: A researcher asks to parameterize a molecule; the router directs the task to antechamber for GAFF parameterization.

Quick Start

Provide a user request such as 'generate conformers for caffeine' and the router will hand off to the appropriate sub-skill.

Frequently Asked Questions about molecular-router

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

FAQPage Schema

How do I route molecular tool requests between RDKit and AmberTools?▼

Molecular tool requests are routed using an internal routing table that maps user intents to the correct sub-skill, directing RDKit tasks like conformer generation or AmberTools tasks like parameterization.

What is the best way to generate conformers and parameterize a small molecule in one workflow?▼

The best way to generate conformers and parameterize a small molecule is to use a routing skill that seamlessly delegates RDKit-based conformer generation and AmberTools-based parameterization across the workflow.

Does the molecular router support GAFF parameterization through antechamber?▼

Yes, the molecular router supports GAFF parameterization by directing force-field parameterization requests to the antechamber sub-skill for small molecules.

Can I use RDKit for descriptor calculation and fingerprinting through this routing system?▼

Yes, you can use RDKit for descriptor calculation and fingerprinting because the routing system maps these specific representation tasks directly to the RDKit sub-skill.

How do I start routing a task like generating conformers for caffeine?▼

To start routing a task like generating conformers for caffeine, simply provide the user request and the router will hand off the task to the appropriate RDKit or AmberTools sub-skill automatically.

What are the limitations of using a routing table for molecular tool requests?▼

The routing table is limited to predefined tasks like conformer generation, descriptor calculation, fingerprinting, and force-field parameterization, requiring access to sub-skill SKILL.md files for proper delegation.