ReddRadar
Agent skill
rdkit-chemoinformatics
RDKit chemoinformatics skill for molecular property calculation and compound library management
Install this agent skill to your Project
npx add-skill https://github.com/a5c-ai/babysitter/tree/main/library/specializations/domains/science/bioinformatics/skills/rdkit-chemoinformatics
Metadata
Additional technical details for this skill
- tags
-
structural-biology chemoinformatics molecules properties
- version
- 1.0
- category
- bioinformatics
SKILL.md
RDKit Chemoinformatics Skill
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)
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