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在 OpenClaw 中安装
/install pharmaclaw-catalyst-design
功能描述
Organometallic catalyst recommendation and novel ligand design for drug synthesis reactions. Recommends catalysts (Pd, Ru, Rh, Ir, Ni, Cu, Zr, Fe) for reacti...
安全使用建议
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.
功能分析
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.
能力评估
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.
如何使用
- 确保已安装 OpenClaw（本地或 Docker 部署）
- 在对话框中输入安装命令：
/install pharmaclaw-catalyst-design - 安装完成后，直接呼叫该 Skill 的名称或使用
/pharmaclaw-catalyst-design触发 - 根据 Skill 的参数说明提供必要输入，即可获得结构化输出
版本历史
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.
元数据
常见问题
Pharmaclaw Catalyst Design 是什么？
Organometallic catalyst recommendation and novel ligand design for drug synthesis reactions. Recommends catalysts (Pd, Ru, Rh, Ir, Ni, Cu, Zr, Fe) for reacti... 它是一个面向 Claude Code / OpenClaw 的 AI Agent Skill 插件，目前累计下载 323 次。
如何安装 Pharmaclaw Catalyst Design？
在 OpenClaw 或 Claude Code 对话框中运行命令「/install pharmaclaw-catalyst-design」即可一键安装，无需额外配置。
Pharmaclaw Catalyst Design 是免费的吗？
是的，Pharmaclaw Catalyst Design 完全免费，采用 MIT-0 许可证，可自由下载、安装和使用。
Pharmaclaw Catalyst Design 支持哪些平台？
Pharmaclaw Catalyst Design 跨平台运行，可在任意部署了 OpenClaw / Claude Code 的环境中使用（cross-platform）。
谁开发了 Pharmaclaw Catalyst Design？
由 Cheminem（@cheminem）开发并维护，当前版本 v1.0.0。
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