RDKit Chemoinformatics Skill
SkillDev toolsRDKit chemoinformatics skill for molecular property calculation and compound library management
Instructions available. Your AI can read the instructions. Execution depends on the setup they require.
Account requirements not reviewed. Check the skill instructions before use; ahel provides instructions and does not run this skill.
Add ahel to your AI once: Claude, ChatGPT, Cursor, Claude Code or Codex. Then ask it to use this.
Then ask your AI: use the RDKit Chemoinformatics Skill skill
What this skill tells your AI
The instructions your AI receives, as published by a5c-ai/babysitter in library/specializations/domains/science/bioinformatics/skills/rdkit-chemoinformatics/SKILL.md and read by ahel’s review.
Purpose
Provide RDKit chemoinformatics for molecular property calculation and compound library management.
Capabilities
- Molecular descriptor calculation
- SMILES/InChI handling
- Substructure searching
- Fingerprint generation
- ADMET property prediction
- Compound library filtering
Usage Guidelines
- Standardize molecular representations
- Calculate relevant descriptors for analysis
- Use fingerprints for similarity searching
- Filter libraries by drug-like properties
- Predict ADMET properties for prioritization
- Document descriptor and fingerprint types
Dependencies
- RDKit
- Open Babel
- ChEMBL
Process Integration
- Molecular Docking and Virtual Screening (molecular-docking)
Signals
- GitHub stars
- 2k
- Forks
- 112
- Last commit
- Sep 2026
Advanced
- Item type
- skill
- Key
rdkit-chemoinformatics- Source
- github.com/a5c-ai/babysitter