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medchem

Filters and triages small-molecule libraries with the Python medchem library (datamol-io, v2.0.5) on top of RDKit and datamol. Covers drug-likeness rules (Lipinski, Veber, CNS, lead-like) via RuleFilters, structural alerts (ChEMBL-derived sets, NIBR, PAINS, Brenk), chemical group detection, ZINC-based complexity thresholds, scaffold constraints, and the medchem query language (QueryFilter). Use when screening a compound library for drug-likeness, removing PAINS or other structural-alert compounds, prioritizing hits for hit-to-lead or lead optimization, detecting functional groups, or combining criteria in one query. Not for computing general descriptors or fingerprints; use RDKit directly.
Category: chemistry-and-drug-discovery · License: Apache-2.0 license · Version: 1.2

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Install

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When to use it

Filters and triages small-molecule libraries with the Python medchem library (datamol-io, v2.0.5) on top of RDKit and datamol. Covers drug-likeness rules (Lipinski, Veber, CNS, lead-like) via RuleFilters, structural alerts (ChEMBL-derived sets, NIBR, PAINS, Brenk), chemical group detection, ZINC-based complexity thresholds, scaffold constraints, and the medchem query language (QueryFilter). Use when screening a compound library for drug-likeness, removing PAINS or other structural-alert compounds, prioritizing hits for hit-to-lead or lead optimization, detecting functional groups, or combining criteria in one query. Not for computing general descriptors or fingerprints; use RDKit directly.

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Full playbook

Read SKILL.md for the complete workflow, references and any scripts. The agent installer copies the full skill folder.