An AI-driven organometallic catalyst recommendation and novel ligand design engine for drug synthesis reactions.
Install & Download
1. ClawHub CLI
The fastest way to install a skill directly from the registry.
npx clawhub@latest install pharmaclaw-catalyst-design
2. Manual Installation
Copy the skill folder to one of these locations
~/.openclaw/skills/ <project>/skills/ Priority: Workspace > Local > Bundled
3. Prompt Installation
Copy this prompt to OpenClaw to install it automatically.
Help me install pharmaclaw-catalyst-design using Clawhub. If Clawhub is not installed, install it first (npm i -g clawhub).
Prefer to download?
Get the raw skill files in a ZIP archive.
What is PharmaClaw Catalyst Design Agent?
The PharmaClaw Catalyst Design agent is a specialized tool within the Openclaw Skills ecosystem designed for medicinal and process chemists. It bridges the gap between retrosynthetic planning and bench execution by providing high-precision recommendations for organometallic catalysts and ligand scaffolds. By leveraging a curated database and RDKit-driven molecular modifications, it helps researchers identify the best Pd, Ru, or Ni systems for complex cross-coupling and hydrogenation reactions.
This skill is particularly valuable for accelerating the discovery of novel chemical space. It does not just find existing solutions; it actively designs new ligand variants by applying steric, electronic, and bioisosteric modifications. As part of a larger AI agent workflow, it ensures that every proposed synthesis step is backed by optimized reaction conditions and patentable molecular designs.
PharmaClaw Catalyst Design Agent Use Cases
- Identifying the most cost-effective and efficient catalyst for specific cross-coupling reactions like Suzuki or Buchwald-Hartwig.
- Designing novel, patentable ligand variants by applying electronic or steric modifications to known scaffolds such as PPh3 or NHC.
- Automating the transition from a retrosynthetic plan to specific reaction conditions and catalyst selection.
- Screening for earth-abundant metal alternatives to precious metal catalysts in large-scale synthesis projects.
How PharmaClaw Catalyst Design Agent Works
- The agent receives a reaction type and substrate SMILES via the chemistry-query or retrosynthesis chain.
- It queries a curated database of organometallic catalysts, scoring them based on reaction match, cost, loading efficiency, and metal preference.
- For the top-ranked catalysts, the ligand designer generates novel variants using RDKit-based strategies like adding methyl groups or bioisosteric P-to-NHC swaps.
- The results, including SMILES and performance rationale, are passed to subsequent Openclaw Skills modules like IP Expansion for patentability checks.
PharmaClaw Catalyst Design Agent Setup
To integrate this capability into your workflow, ensure RDKit is installed and configure the local environment:
pip install rdkit-pypi
# Navigate to the skill directory
cd pharmaclaw-catalyst-design
# Test the recommendation engine with a sample reaction
python scripts/catalyst_recommend.py --reaction suzuki
PharmaClaw Catalyst Design Agent Data Schema & Taxonomy
The skill organizes chemical data and results using the following structures:
| Data Component | Format | Description |
|---|---|---|
| Catalyst Database | JSON | Contains 12+ catalysts with properties, cost ratings, and reaction compatibility. |
| Ligand Scaffolds | SMILES/Aliases | Pre-defined aliases (PPh3, PCy3, dppe) for quick design iteration. |
| Scoring Output | Weighted 0-100 | Ranks catalysts based on 7 distinct technical and economic parameters. |
| Design Variants | SMILES + Images | Generated molecular structures for electronic and steric ligand modifications. |
PharmaClaw Catalyst Design Agent Advanced Features
- Automated ligand variant generation using RDKit for rapid lead optimization and molecular diversity.
- Multi-parameter weighted scoring system prioritizing earth-abundant metals or chiral enantioselectivity.
- Seamless chaining with IP Expansion for identifying novel, non-obvious chemical inventions based on ligand modifications.
- Support for 28 distinct reaction types including metathesis, hydrogenation, and click chemistry.
- Integrated 2D visualization for generated ligand variants to facilitate human-in-the-loop review.
SKILL.md
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