medchem - Medicinal Chemistry Filtering Library
Apply drug-likeness rules, PAINS filters, structural alerts, and complexity metrics for compound filtering and prioritization.
Tags
Updated: 2026-06-30Capabilities
Typical Inputs
Typical Outputs
What this skill does
- apply drug-likeness rules
- filter molecules
- detect structural alerts
- calculate complexity metrics
- identify chemical groups
- apply constraints
- execute queries
- access catalogs
Inputs
- SMILES strings
- molecular structures
- compound libraries
- filter rules
- constraint parameters
Outputs
- filter results
- pass/fail status
- alert details
- match information
- complexity scores
Requirements
- Python 3.x
- uv pip