chemical-space
Navigate make-on-demand catalogues — ZINC-22 through CartBlanche and Enamine REAL Space — to find compounds that can actually be ordered. Use this skill to look substances up by ZINC identifier or structure, understand tranche partitioning by heavy-atom count and logP, and choose between screening an enumerated subset and searching a combinatorial synthon space with a fragment-growing method such as V-SYNTHES. Also trigger on ZINC22, CartBlanche, Enamine REAL, make-on-demand, tangible library, synthon, tranche, giga-scale enumeration, or ultra-large virtual screening.
- Version
- 1.0
- License
- MIT
- Compatibility
- Requires Python 3.10+ and outbound HTTPS access to cartblanche.docking.org. The bundled client uses only the Python standard library and needs no API key or account. Enamine REAL Space itself is a commercial catalogue — identifiers are public but bulk synthon files require a licence from Enamine.
Pinned to revision f67572246d9b, 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/chemical-space/SKILL.md
- skills/chemical-space/references/combinatorial-spaces.md
- skills/chemical-space/references/screening-strategy.md
- skills/chemical-space/references/zinc22-and-cartblanche.md
- skills/chemical-space/scripts/_common.py
- skills/chemical-space/scripts/cartblanche_lookup.py
- skills/chemical-space/scripts/space_plan.py
Every link opens the file at its source, pinned to the revision this page describes.