MedChem

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

1. Medicinal Chemistry Rules

Apply established drug-likeness rules to molecules using the medchem.rules module.

Available Rules:

• Rule of Five (Lipinski)
• Rule of Oprea
• Rule of CNS
• Rule of leadlike (soft and strict)
• Rule of three
• Rule of Reos
• Rule of drug
• Rule of Veber
• Golden triangle
• PAINS filters

Single Rule Application:

import medchem as mc

## Check specific rules

passes_oprea = mc.rules.basic_rules.rule_of_oprea(smiles)
passes_cns = mc.rules.basic_rules.rule_of_cns(smiles)
python
import datamol as dm
import medchem as mc