Route molecular tool requests to RDKit or AmberTools sub-skills.
npx skills add https://github.com/Hello-QM/catgo-LRG --skill molecular-router
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
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.
Provide a user request such as 'generate conformers for caffeine' and the router will hand off to the appropriate sub-skill.
High-intent search queries and answers about installing and using this skill.
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.
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.
Yes, the molecular router supports GAFF parameterization by directing force-field parameterization requests to the antechamber sub-skill for small molecules.
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.
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.
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.
InternScienceConvert IUPAC chemical names to SMILES strings via OPSIN.
biomaps-infraExecute and analyze molecular dynamics simulations with OpenMM and MDAnalysis.
Hello-QMGenerate GAFF/GA2 parameterizations and AM1-BCC or RESP charges for AMBER/LAMMPS ligands.
qinyan-aiAutomates molecular data analysis and screening with RDKit in Python.
