chemistry-research-skills
v0.1.0-alpha.2by volcengine · author: Chemistry Research Skills contributors
Auditable chemistry skills and research workflows for AI agents.
What chemistry-research-skills does, in the publisher's words
Auditable chemistry skills and research workflows for AI agents.
面向科研 Agent 的可审计化学能力集合，提供 7 个独立科学 Skill、2 条多步骤 Workflow，以及来源绑定、人工复核和确定性路由机制。
通用 Agent 可以生成化学代码，但科研任务还需要可追溯来源、固定输入输出合同、 失败状态保留、科学边界和人工复核。本项目将这些要求封装为可独立安装的 Agent Skills，并为多步骤任务提供确定性的 Workflow 和 Router。
- 单个科学 Skill；
- 4 条受控 Skill 链；
- Workflow A 或 Workflow B；
- 澄清、确认或不支持状态。
- Python 3.11 或 3.12
- macOS 或 Linux
From the project README, punctuation lightly normalized · Open the README on GitHub
- Skills
- 8
- MCP servers
- 0
- Stars
- 2,451
- License
- Apache-2.0
- Repo created
- 2025-01-10
- Last pushed
- 2026-09-07
- Publisher type
- Organization
- Version
- 0.1.0-alpha.2
Links
Skills · 8
- chemistry-research-router
- 理解化学科研自然语言需求，生成带来源绑定的 ResearchIntent，并通过本地确定性校验路由到七个化学 Skill、受控 Skill 链或 Workflow A/B。用于复杂、多步、模糊、需要自动编排，或可能联网、产生费用和发送数据的化学身份、结构、特征、分子库、反应和已有路线任务；毒性预测、路线生成、实验安全和放大审批不支持。
- compute-molecular-features
- 对已标准化化合物确定性计算受控二维描述符、Morgan/RDKit/MACCS 指纹和数据集质量画像。用于准备分子特征、生成指纹，或检查特征缺失、常数、异常和分布。
- curate-reactions
- 整理和审查结构化化学反应，保留原始记录并检查参与物、角色、产率、重复、守恒和 ORD 合同。用于清洗 reaction SMILES、ORD 或反应表格。
- resolve-chemical-identities
- 保守解析化学名称、SMILES、InChI、InChIKey、PubChem CID、ChEMBL ID 或 CAS RN，保留多源证据、相关形式、歧义和冲突。用于确认化学记录是谁、对齐开放数据库，或在结构标准化前选择候选。
- review-routes
- 评审已有合成路线的拓扑、逐步反应先例、库存声明和证据缺口。用于比较 AiZynthFinder、PaRoutes 或结构化多步路线并生成专家复核队列。
- search-and-curate-chemical-libraries
- 对已标准化化合物库执行可审计的相似性、子结构、聚类、多样性选择和只读治理。用于查找结构邻居、筛选子结构、整理分子库或选择代表分子。
- search-reactions
- 检索和比较结构化化学反应先例，保留来源、质量状态、条件和相似度定义。用于按反应 ID、组分、SMARTS 或整体反应相似性查找先例。
- standardize-chemical-structures
- 离线批量解析、标准化、去盐、提取 parent、检查异常并按原始/标准化/parent 结构分组。用于清洗 SMILES、CSV、SDF、MolBlock，检查价态/立体化学/混合物，或为描述符、相似性检索和建模准备结构数据。
Descriptions come from the frontmatter of each SKILL.md, punctuation lightly normalized.
Category
Research & Search. Assigned by this directory. Agent Plugins 1.0.0 has no category field, so no manifest declares one.
Keywords
agent-skills · chemistry · cheminformatics · scientific-agents · research-workflows
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[](https://agentpluginsdirectory.com/plugins/chemistry-research-skills)✓ Verified . We fetched the manifest from GitHub and checked it against the official Agent Plugins 1.0.0 schema at agent-plugins.org.