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BytesAgain β€Ί Skills β€Ί Pharmaclaw Catalyst Design
πŸ¦€ ClawHub

Pharmaclaw Catalyst Design

by @cheminem

Organometallic catalyst recommendation and novel ligand design for drug synthesis reactions. Recommends catalysts (Pd, Ru, Rh, Ir, Ni, Cu, Zr, Fe) for reacti...

Versionv1.0.0
Installs2
#clawhub
πŸ’‘ Examples

# Recommend catalysts for a Suzuki coupling
python scripts/catalyst_recommend.py --reaction suzuki
Recommend with constraints (prefer cheap, earth-abundant)

python scripts/catalyst_recommend.py --reaction "C-N coupling" --constraints '{"prefer_earth_abundant": true, "max_cost": "medium"}'
Design novel ligand variants from PPh3

python scripts/ligand_designer.py --scaffold PPh3 --strategy all --draw
Full chain: reaction β†’ catalyst β†’ ligand optimization

python scripts/chain_entry.py --input-json '{"reaction": "suzuki", "context": "retrosynthesis"}'

View on ClawHub
TERMINAL
clawhub install pharmaclaw-catalyst-design

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