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Install in OpenClaw
/install pharmaclaw-catalyst-design
Description
Organometallic catalyst recommendation and novel ligand design for drug synthesis reactions. Recommends catalysts (Pd, Ru, Rh, Ir, Ni, Cu, Zr, Fe) for reacti...
Usage Guidance
What to consider before installing:
- The skill runs locally and uses only the bundled JSON DB and the three scripts; there are no network calls or credential requests in the code as provided.
- You must install RDKit yourself for the ligand designer to work (the package is not declared in metadata nor is there an install step). If you install RDKit, do so from a trusted source (conda or the upstream project) because RDKit wheels/conda packages are sizable and complex.
- Review the code and outputs before using any recommendations in the lab. The designer suggests chemical substitutions (including arsenic-containing ligands) and reaction conditions that can be hazardous — these are domain-safety concerns, not software security issues.
- The skill references "IP Expansion" and patentability in SKILL.md but does not implement patent-checking; if you plan to use this for inventions or filings, validate any legal/IP claims with counsel.
- Source provenance is unknown (no homepage). If provenance or license matters to you, ask the publisher for origin and licensing; otherwise treat the code as untrusted third-party code and audit accordingly.
Capability Analysis
Type: OpenClaw Skill
Name: pharmaclaw-catalyst-design
Version: 1.0.0
The skill bundle is a legitimate tool for organometallic catalyst recommendation and ligand design using RDKit. The Python scripts (catalyst_recommend.py, ligand_designer.py, and chain_entry.py) implement chemical informatics logic, such as SMILES modification and scoring based on a curated JSON database, without any evidence of malicious intent, data exfiltration, or unauthorized execution.
Capability Assessment
Purpose & Capability
Name/description align with the included files: a local catalyst database, a recommender script, a chain entry point, and a ligand designer that uses RDKit. The requested functionality (recommend + design) is implemented in the shipped scripts and the database. There are no unrelated credentials, binaries, or external services required by the code.
Instruction Scope
SKILL.md and the scripts limit operations to reading the local JSON database and generating ligand variants with RDKit. The code does not call external endpoints, open sockets, or read arbitrary system files. Note: the ligand designer suggests potentially hazardous chemical substitutions (e.g., As/arsine replacements) and reaction conditions (pressures, reactive metals) — these are domain-risk issues (lab safety / dual-use) rather than software exfiltration, but users should treat chemical recommendations carefully and validate before any lab work.
Install Mechanism
There is no install spec (instruction-only + bundled scripts). That is low risk from a code-fetching perspective. However, the ligand_designer.py has an unconditional RDKit import and exits with an error if RDKit is not installed; RDKit is therefore an undeclared runtime dependency. The skill does not auto-install RDKit or any other package, and contains no download/extract behavior.
Credentials
The skill requests no environment variables, credentials, or config paths. All data access is local (the included catalyst_database.json). No broad or unrelated secrets are requested, so environment access is proportional to the stated purpose.
Persistence & Privilege
Skill flags (always, disable-model-invocation) are default/benign; always:false. The skill does not modify other skills or system config. It runs only when invoked and does not request permanent presence or elevated agent-wide privileges.
How to Use
- Make sure OpenClaw is installed (local or Docker)
- Run the install command in chat:
/install pharmaclaw-catalyst-design - After installation, invoke the skill by name or use
/pharmaclaw-catalyst-design - Provide required inputs per the skill's parameter spec and get structured output
Version History
v1.0.0
Initial release of Catalyst Design Agent for organometallic catalyst recommendation and ligand design.
- Recommends catalysts (Pd, Ru, Rh, Ir, Ni, Cu, Zr, Fe) for 28 common reaction types with scoring based on reaction fit, cost, metallic abundance, and more.
- Designs novel ligand variants using steric, electronic, and bioisosteric modifications via RDKit.
- Provides scripts for catalyst recommendation, ligand design, and full chemistry workflow chaining.
- Integrates with retrosynthesis and IP Expansion skills for automated ligand optimization and patentability checks.
- Curated catalyst database with ligand/condition data and automatic ligand alias resolution.
Metadata
Frequently Asked Questions
What is Pharmaclaw Catalyst Design?
Organometallic catalyst recommendation and novel ligand design for drug synthesis reactions. Recommends catalysts (Pd, Ru, Rh, Ir, Ni, Cu, Zr, Fe) for reacti... It is an AI Agent Skill for Claude Code / OpenClaw, with 323 downloads so far.
How do I install Pharmaclaw Catalyst Design?
Run "/install pharmaclaw-catalyst-design" in the OpenClaw or Claude Code chat to install it in one step — no extra setup required.
Is Pharmaclaw Catalyst Design free?
Yes, Pharmaclaw Catalyst Design is completely free, licensed under MIT-0. You can download, install and use it at no cost.
Which platforms does Pharmaclaw Catalyst Design support?
Pharmaclaw Catalyst Design is cross-platform and runs anywhere OpenClaw / Claude Code is available (cross-platform).
Who created Pharmaclaw Catalyst Design?
It is built and maintained by Cheminem (@cheminem); the current version is v1.0.0.
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