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Install in OpenClaw
/install small-molecule-design
Description
Small-molecule generation workflows combining REINVENT4, PocketXMol, Get Box, and Gnina Score through SciMiner.
Usage Guidance
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.
Capability Analysis
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.
Capability Tags
Capability Assessment
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.
How to Use
- Make sure OpenClaw is installed (local or Docker)
- Run the install command in chat:
/install small-molecule-design - After installation, invoke the skill by name or use
/small-molecule-design - Provide required inputs per the skill's parameter spec and get structured output
Version History
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.
Metadata
Frequently Asked Questions
What is Small molecule design?
Small-molecule generation workflows combining REINVENT4, PocketXMol, Get Box, and Gnina Score through SciMiner. It is an AI Agent Skill for Claude Code / OpenClaw, with 86 downloads so far.
How do I install Small molecule design?
Run "/install small-molecule-design" in the OpenClaw or Claude Code chat to install it in one step — no extra setup required.
Is Small molecule design free?
Yes, Small molecule design is completely free, licensed under MIT-0. You can download, install and use it at no cost.
Which platforms does Small molecule design support?
Small molecule design is cross-platform and runs anywhere OpenClaw / Claude Code is available (cross-platform).
Who created Small molecule design?
It is built and maintained by SciMiner (@sciminer); the current version is v1.0.1.
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