medchem
Medicinal chemistry filters for compound triage. Apply drug-likeness rules (Lipinski, Veber, CNS), structural alert catalogs (PAINS, NIBR, ChEMBL), complexity metrics, and the medchem query language for library filtering.
Details
- Path
- skills/medchem
- License
- Apache-2.0 license
- Allowed tools
- 1
- Bundled scripts
- 1
- Dependencies
- 3
Allowed tools
Read Write Edit Bash
Bundled scripts
- skills/medchem/scripts/filter_molecules.py