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hendr15k

SMILES Profiling

by Hendrik Schmitz · GitHub ↗ · v1.2.0 · MIT-0
cross-platform ⚠ suspicious
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Install in OpenClaw
/install smiles-profiling
Description
Comprehensive SMILES profiling through SwissTargetPrediction, PubChem, ADMETlab 3.0, ChEMBL, and PK-Smart. Use when given a single SMILES to extract predicte...
Usage Guidance
This skill appears to do what it says (send a SMILES string to public cheminformatics services and aggregate results), but be aware of two practical risks: (1) the included Python scripts rely on third‑party packages (websockets, google.protobuf, etc.) but the skill provides no install or dependency manifest — installation may fail or require ad-hoc package installs; (2) the skill sends the SMILES (which may be proprietary or sensitive) to multiple external services over the network (PubChem, SwissTargetPrediction, ADMETlab, ChEMBL, PK‑Smart). If you need to protect chemical confidentiality or operate in an air‑gapped environment, do not run this skill without validating where data will be sent and ensuring required libraries are installed in a controlled manner. If you want to proceed, ask the maintainer for a clear requirements.txt or packaging instruction and confirm whether you accept transmitting SMILES to the documented endpoints.
Capability Analysis
Type: OpenClaw Skill Name: smiles-profiling Version: 1.2.0 The skill bundle is a legitimate chemical informatics tool designed to profile SMILES strings using various scientific databases (PubChem, ChEMBL, SwissTargetPrediction, etc.). The code in `run_smiles_profile.py` and `run_smiles_smoke.py` implements data fetching and parsing logic consistent with the stated purpose. While the PK-Smart integration in `run_smiles_smoke.py` uses a complex manual Protobuf and WebSocket implementation to interact with a Streamlit-based web app, this appears to be a necessary workaround for a tool lacking a formal API rather than a malicious technique. No evidence of data exfiltration, unauthorized access, or malicious prompt injection was found.
Capability Assessment
Purpose & Capability
Name/description match the implementation: the scripts and SKILL.md call SwissTargetPrediction, PubChem, ADMETlab 3.0, ChEMBL, and PK‑Smart exactly as advertised. Network calls and parsing logic align with the stated goal of producing a combined pharmacology profile.
Instruction Scope
Runtime instructions focus on the SMILES-to-profiles workflow and reference the included scripts. The scripts perform only the expected network lookups and parsing; they do not attempt to read unrelated system files or request credentials. However, the code will transmit user-provided SMILES to multiple external services (expected for this skill but privacy-relevant) and uses a Streamlit/WebSocket flow to interact with PK-Smart.
Install Mechanism
This is an instruction-only skill with included Python scripts but no install spec or dependency list. The code imports third-party packages (e.g., websockets, google.protobuf) that are not declared anywhere, and autoresearch.config.md states 'Do not add third‑party Python packages' which conflicts with actual imports. That mismatch can lead to runtime failures or hidden ad-hoc installation steps by an integrator; lack of dependency declaration is an operational and supply-chain concern.
Credentials
No environment variables, credentials, or config paths are requested. All external access is to the public APIs/URLs documented in the references. There are no unrelated secrets requested.
Persistence & Privilege
The skill is not force‑enabled (always:false) and does not request to modify other skills or global agent settings. Autonomy (model invocation) defaults are unchanged; nothing in the package requests elevated persistence.
How to Use
  1. Make sure OpenClaw is installed (local or Docker)
  2. Run the install command in chat: /install smiles-profiling
  3. After installation, invoke the skill by name or use /smiles-profiling
  4. Provide required inputs per the skill's parameter spec and get structured output
Version History
v1.2.0
Add PubChem and ChEMBL integrations, plus a full profile script
v1.1.0
Improved documentation: clearer tool overview, example output format, edge case handling, use cases section
v1.0.0
Initial release: SwissTargetPrediction, ADMETlab 3.0, PK-Smart CSV extraction via Streamlit websocket
Metadata
Slug smiles-profiling
Version 1.2.0
License MIT-0
All-time Installs 0
Active Installs 0
Total Versions 3
Frequently Asked Questions

What is SMILES Profiling?

Comprehensive SMILES profiling through SwissTargetPrediction, PubChem, ADMETlab 3.0, ChEMBL, and PK-Smart. Use when given a single SMILES to extract predicte... It is an AI Agent Skill for Claude Code / OpenClaw, with 127 downloads so far.

How do I install SMILES Profiling?

Run "/install smiles-profiling" in the OpenClaw or Claude Code chat to install it in one step — no extra setup required.

Is SMILES Profiling free?

Yes, SMILES Profiling is completely free, licensed under MIT-0. You can download, install and use it at no cost.

Which platforms does SMILES Profiling support?

SMILES Profiling is cross-platform and runs anywhere OpenClaw / Claude Code is available (cross-platform).

Who created SMILES Profiling?

It is built and maintained by Hendrik Schmitz (@hendr15k); the current version is v1.2.0.

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