medchem
Applies medicinal chemistry filters for compound triage, using drug-likeness rules (Lipinski, Veber, CNS), structural alert catalogs (PAINS, NIBR, ChEMBL), complexity metrics, and the medchem query language for library filtering.
- Version
- 1.4
- License
- Apache-2.0 license
- Compatibility
- Requires Python 3.11+ with medchem, datamol, and RDKit. Optional Lilly demerits require native tools built with medchem install-lilly, a C++ compiler, make, zlib, and Ruby; installation needs network access. Other filters run locally without credentials.
Pinned to revision 68105dd992f1, so it is the text this page describes rather than whatever the author pushed since.
Pre-approved tools experimental
Experimental field. Support varies between clients, so this list is what the author declared, not what your client will enforce.
- Read
- Write
- Edit
- Bash
Files
- skills/medchem/SKILL.md
- skills/medchem/SKILL_CN.md
- skills/medchem/references/api_guide.md
- skills/medchem/references/rules_catalog.md
- skills/medchem/scripts/filter_molecules.py
Every link opens the file at its source, pinned to the revision this page describes.