AA
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数据与复现
CH
chemcrow-drug-discovery
维护者 FreedomIntelligence · 最近更新 2026年4月1日
ChemCrow drug discovery toolkit: web search, Python, chemical tools integration.
原始来源
FreedomIntelligence/OpenClaw-Medical-Skills
https://github.com/FreedomIntelligence/OpenClaw-Medical-Skills/tree/main/skills/chemcrow-drug-discovery
- 维护者
- FreedomIntelligence
- 许可
- MIT
- 最近更新
- 2026年4月1日
技能摘要
来自 SKILL.md 的关键信息
核心说明
- ChemCrow是一个open-source package ，用于 accurate integration of Large Language Models (LLMs) ，支持 chemistry tools. It is designed to autonomously plan 、 execute chemical syntheses，research materials，、 discover new drugs。
- Synthesis Planning："How do I synthesize Ibuprofen。
- Property Prediction："What is logP of this molecule。
- Safety Checks："Is this reaction explosive。
- Literature Search："Find patents related to this substructure。
原始文档
SKILL.md 摘录
Core Capabilities
- Synthesis Planning: Uses tools like RXN4Chemistry or local retrosynthesis models to plan routes.
- Molecule Manipulation: Add/remove functional groups, generate SMILES (RDKit).
- Safety Assessment: Checks reagents against safety databases (PubChem, GHS).
- Web Search: Google/Patent search for chemical literature.
Tools (Expanded List - v2.0)
- RDKit: Cheminformatics (MolToSmiles, SmilesToMol, descriptors).
- PubChem: Search for properties and safety data.
- LiteratureSearch: Search arXiv, patents.
- Synthesis: IBM RXN, OPLS.
- Name2SMILES: Convert chemical names to structures.
Example Usage
User: "Plan a synthesis for a derivative of Aspirin that might have better solubility."
Agent Action:
- Retrieves Aspirin structure (SMILES).
- Modifies structure (e.g., adds a polar group) using RDKit.
- Checks solubility prediction.
- Plans synthesis route for the new molecule.
- Checks safety of reagents.
适用场景
- **Synthesis Planning**："How do I synthesi。
不适用场景
- Do not rely on this catalog entry alone ，用于 installation 或 maintenance details。
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