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在 OpenClaw 中安装
/install small-molecule-design
功能描述
Small-molecule generation workflows combining REINVENT4, PocketXMol, Get Box, and Gnina Score through SciMiner.
安全使用建议
This skill is coherent and appears to do what it claims, but it sends uploaded structure files, generated molecules, and parameters to https://sciminer.tech using your SCIMINER_API_KEY. Only use it if you trust that third party with any proprietary or sensitive molecular data. Verify sciminer.tech and the API key source (privacy policy, data-retention practices, and intended API scopes). If you cannot share target structures or confidential data, test with non-sensitive examples first. If you need offline or local-only generation/validation, choose tools that run on your infrastructure instead of this skill. Finally, because the skill's source/homepage is unspecified, consider requesting provenance or an official homepage from the publisher before using it in production.
功能分析
Type: OpenClaw Skill
Name: small-molecule-design
Version: 1.0.1
The skill bundle provides a legitimate interface for small-molecule design and validation workflows using the SciMiner API. It includes a comprehensive registry in `scripts/sciminer_registry.py` and clear instructions in `SKILL.md` for the agent to perform structure-based and de novo molecular generation. The code uses standard HTTP requests to `https://sciminer.tech` and handles the `SCIMINER_API_KEY` appropriately as an authentication token without any evidence of exfiltration, obfuscation, or malicious execution.
能力标签
能力评估
Purpose & Capability
Name/description (small-molecule generation using REINVENT4, PocketXMol, Get Box, Gnina via SciMiner) matches the declared requirement: a single SCIMINER_API_KEY and registry entries describing those provider tools. Nothing else (extra cloud creds or unrelated binaries) is requested.
Instruction Scope
Runtime instructions explicitly direct the agent to call SciMiner endpoints (including file uploads) and to stop if SCIMINER_API_KEY is missing. This stays within the skill's stated purpose, but it means user files, PDBs, and generated molecules will be transmitted to sciminer.tech — a privacy/data-sharing consideration rather than a technical incoherence.
Install Mechanism
No install spec (instruction-only plus small registry code). Nothing is downloaded or written to disk by an installer; code files are simple registry metadata. This is low-risk from an install/execution perspective.
Credentials
Only SCIMINER_API_KEY is required and it is the declared primary credential, which is proportionate for a skill that invokes a third-party API. No unexplained secrets or unrelated environment variables are requested.
Persistence & Privilege
Skill is not always-enabled and uses the platform default for autonomous invocation. It does not request elevated agent-wide persistence or modify other skills/config. No concerning privilege escalation is present.
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 small-molecule-design - 安装完成后，直接呼叫该 Skill 的名称或使用
/small-molecule-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
v1.0.1
- Clarified that the SciMiner API key is free in the prerequisites, instructions, and error messaging.
- Updated instructional and error text to direct users to obtain a "free" SciMiner API key.
- No workflow or behavioral logic was changed.
v1.0.0
Initial release of Small-Molecule Design skill.
- Enables structure-free and structure-guided small-molecule generation workflows using REINVENT4 and PocketXMol.
- Integrates Get Box for docking-box calculation from binding-site descriptions or structure context.
- Supports post-generation validation with Gnina Score within the workflow.
- Unified invocation and result handling via SciMiner's internal API (requires SCIMINER_API_KEY).
- Automatically selects between REINVENT4 and PocketXMol-based flows according to user-provided structure input.
- Detailed workflow guidance for all supported molecule generation and scoring tasks.
元数据
常见问题
Small molecule design 是什么？
Small-molecule generation workflows combining REINVENT4, PocketXMol, Get Box, and Gnina Score through SciMiner. 它是一个面向 Claude Code / OpenClaw 的 AI Agent Skill 插件，目前累计下载 86 次。
如何安装 Small molecule design？
在 OpenClaw 或 Claude Code 对话框中运行命令「/install small-molecule-design」即可一键安装，无需额外配置。
Small molecule design 是免费的吗？
是的，Small molecule design 完全免费，采用 MIT-0 许可证，可自由下载、安装和使用。
Small molecule design 支持哪些平台？
Small molecule 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 Small molecule design？
由 SciMiner（@sciminer）开发并维护，当前版本 v1.0.1。
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