medchem

SKILL.md

Medchem

Overview

Medchem is a Python library for molecular filtering and prioritization in drug discovery workflows. Apply hundreds of well-established and novel molecular filters, structural alerts, and medicinal chemistry rules to efficiently triage and prioritize compound libraries at scale. Rules and filters are context-specific—use as guidelines combined with domain expertise.

When to Use This Skill

This skill should be used when:

Applying drug-likeness rules (Lipinski, Veber, etc.) to compound libraries

Filtering molecules by structural alerts or PAINS patterns

Prioritizing compounds for lead optimization

Assessing compound quality and medicinal chemistry properties

Detecting reactive or problematic functional groups

Calculating molecular complexity metrics

Installation