Documentation Index
Fetch the complete documentation index at: /llms.txt
Use this file to discover all available pages before exploring further.
Agent skills for cheminformatics, molecular machine learning, simulation and materials research.
| Task | Skill | What to check |
|---|---|---|
| Clean and describe molecules | rdkit | SMILES validity, stereochemistry and descriptor definitions |
| Prepare molecular datasets | datamol | Standardization, duplicates and train/test leakage |
| Fit molecular prediction models | deepchem | Split strategy, target labels and external validation |
| Set up a simulation | molecular-dynamics | Force field, units, equilibration and convergence |
| Analyze materials | pymatgen | Structure provenance and calculation settings |
npx skills add KalarisLabs/research-agent-skills --skill rdkit
compounds.csv, flag invalid or duplicate structures, and propose descriptors for a baseline model. Do not change the source file.” For reporting, add scientific writing after the analysis is verified.