medchem - Medicinal chemistry filters for compound prioritization
Applies drug-likeness rules, structural alerts, PAINS filters, and complexity metrics for molecular filtering and compound prioritization.
Tags
Updated: 2026-09-23Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Apply drug-likeness rules
- Detect structural alerts
- Calculate Lilly demerit scores
- Identify chemical functional groups
- Access named structure catalogs
- Calculate molecular complexity metrics
- Apply property-based constraints
- Execute medchem filtering queries
Inputs
- SMILES strings
- Molecular structure objects
- Compound library files
- SMARTS patterns
- Filtering query strings
Outputs
- Pass-fail filter results
- Alert and demerit details
- Molecular complexity scores
- Filtered compound files
- Chemical group match results
Requirements
- Python runtime
- medchem package
- datamol package
- pandas package