feat(demohouse/chemistry-research-skills): add chemistry research skills

README.md

@@ -35,6 +35,7 @@
 | [AI-Media2Doc](./demohouse/media2doc/README.md)         | 一键将视频和音频转化为小红书/公众号/知识笔记/视频总结/思维导图等各种风格的文档, 可基于视频内容进行 AI 二次对话。                          |
 | [Mobile-Use](./demohouse/mobile-use/README_zh.md) | 基于火山引擎云手机与豆包视觉大模型能力，通过自然语言指令完成面向移动端场景自动化任务的 AI Agent 解决方案 |
 | [个人投资助手](./demohouse/personal-investment-assistant/README.md) | 基于 Agent Plan、DataPro 和豆包搜索生成来源可追溯的个股简评与盘后风险摘要，支持个性化关注偏好、定时监控和 Skill 一键初始化。 |
+| [化学科研 Skills](./demohouse/chemistry-research-skills/README.md) | 面向 AI Agent 的可审计化学研究工具集，覆盖化学身份解析、结构标准化、分子特征计算、反应检索与合成路线复核，支持确定性工作流和一键安装。 |
 
 ## 相关指引
 

demohouse/chemistry-research-skills/.gitattributes

@@ -0,0 +1,9 @@
+* text=auto eol=lf
+
+*.py text eol=lf
+*.md text eol=lf
+*.txt text eol=lf
+*.yaml text eol=lf
+*.yml text eol=lf
+*.json text eol=lf
+*.cff text eol=lf

demohouse/chemistry-research-skills/.github/ISSUE_TEMPLATE/bug_report.yml

@@ -0,0 +1,60 @@
+name: Bug report
+description: Report a reproducible software or contract defect
+title: "[Bug]: "
+labels: ["bug"]
+body:
+  - type: markdown
+    attributes:
+      value: |
+        Do not submit credentials, confidential structures, personal data, or security vulnerabilities here. Use the private security reporting link for sensitive reports.
+  - type: dropdown
+    id: skill
+    attributes:
+      label: Affected Skill
+      options:
+        - resolve-chemical-identities
+        - standardize-chemical-structures
+        - compute-molecular-features
+        - search-and-curate-chemical-libraries
+        - curate-reactions
+        - search-reactions
+        - review-routes
+        - repository or CI
+    validations:
+      required: true
+  - type: input
+    id: version
+    attributes:
+      label: Version or commit
+      placeholder: 0.1.0-alpha.2 or commit SHA
+    validations:
+      required: true
+  - type: textarea
+    id: input
+    attributes:
+      label: Minimal sanitized input
+      description: Provide the smallest input that reproduces the defect.
+    validations:
+      required: true
+  - type: textarea
+    id: behavior
+    attributes:
+      label: Actual and expected behavior
+    validations:
+      required: true
+  - type: textarea
+    id: environment
+    attributes:
+      label: Environment
+      description: OS, Python version, dependency versions, profile and command.
+    validations:
+      required: true
+  - type: checkboxes
+    id: checks
+    attributes:
+      label: Submission checks
+      options:
+        - label: I removed credentials and confidential data.
+          required: true
+        - label: I did not interpret a database hit or structural similarity as a scientific conclusion.
+          required: true

demohouse/chemistry-research-skills/.github/ISSUE_TEMPLATE/config.yml

@@ -0,0 +1 @@
+blank_issues_enabled: false

demohouse/chemistry-research-skills/.github/pull_request_template.md

@@ -0,0 +1,20 @@
+## Change
+
+Describe the behavior or contract changed by this pull request.
+
+## Evidence
+
+List primary sources for scientific, data, or license decisions. Use `N/A` for code-only changes.
+
+## Validation
+
+- [ ] Repository validation passes
+- [ ] Public test suite passes
+- [ ] Normal, boundary, and failure paths are covered
+- [ ] No credentials, internal material, or restricted data are included
+- [ ] Third-party notices are updated when needed
+- [ ] Scientific and production status is described without overclaiming
+
+## Remaining Risk
+
+State unresolved scientific, compatibility, performance, privacy, or licensing risk.

demohouse/chemistry-research-skills/.github/workflows/ci.yml

@@ -0,0 +1,46 @@
+name: CI
+
+on:
+  push:
+    branches: [main]
+  pull_request:
+  workflow_dispatch:
+
+permissions:
+  contents: read
+
+jobs:
+  test:
+    name: Python ${{ matrix.python-version }}
+    runs-on: ubuntu-latest
+    timeout-minutes: 30
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: ["3.11", "3.12"]
+
+    steps:
+      - name: Check out repository
+        uses: actions/checkout@v4
+
+      - name: Set up Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: ${{ matrix.python-version }}
+          cache: pip
+
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          python -m pip install uv==0.11.11
+          uv sync --frozen --all-groups
+          uv pip check
+
+      - name: Validate repository contract
+        run: uv run --frozen python scripts/validate_repository.py
+
+      - name: Run static checks
+        run: uv run --frozen ruff check skills tests scripts examples
+
+      - name: Run public test suite
+        run: uv run --frozen python -m pytest -q

demohouse/chemistry-research-skills/.gitignore

@@ -0,0 +1,39 @@
+# Python
+__pycache__/
+*.py[cod]
+*.so
+.Python
+.venv/
+venv/
+ENV/
+.pytest_cache/
+.ruff_cache/
+.coverage
+htmlcov/
+
+# Build and packaging
+build/
+dist/
+*.egg-info/
+
+# Editors and operating systems
+.DS_Store
+.idea/
+.vscode/
+*.swp
+*~
+
+# Local configuration and credentials
+.env
+.env.*
+!.env.example
+*.pem
+*.key
+*.p12
+*.pfx
+
+# Generated outputs
+outputs/
+artifacts/
+*.log
+.chemistry-agent-bundle/

demohouse/chemistry-research-skills/.npmignore

@@ -0,0 +1,12 @@
+__pycache__/
+*.py[cod]
+.pytest_cache/
+.ruff_cache/
+.venv/
+node_modules/
+build/
+dist/
+outputs/
+artifacts/
+*.log
+.chemistry-agent-bundle/

demohouse/chemistry-research-skills/CITATION.cff

@@ -0,0 +1,13 @@
+cff-version: 1.2.0
+message: "If you use this software, please cite it using the metadata in this file."
+title: "Chemistry Research Skills"
+type: software
+authors:
+  - name: "Chemistry Research Skills contributors"
+license: Apache-2.0
+version: "0.1.0-alpha.2"
+keywords:
+  - chemistry
+  - scientific-agents
+  - cheminformatics
+  - reaction-informatics

demohouse/chemistry-research-skills/CODE_OF_CONDUCT.md

@@ -0,0 +1,79 @@
+# Contributor Covenant Code of Conduct
+
+## Our Pledge
+
+We as members, contributors, and leaders pledge to make participation in our community a harassment-free experience for everyone, regardless of age, body size, visible or invisible disability, ethnicity, sex characteristics, gender identity and expression, level of experience, education, socio-economic status, nationality, personal appearance, race, caste, color, religion, or sexual identity and orientation.
+
+We pledge to act and interact in ways that contribute to an open, welcoming, diverse, inclusive, and healthy community.
+
+## Our Standards
+
+Examples of behavior that contributes to a positive environment include:
+
+- Demonstrating empathy and kindness toward other people
+- Being respectful of differing opinions, viewpoints, and experiences
+- Giving and gracefully accepting constructive feedback
+- Accepting responsibility and apologizing to those affected by our mistakes
+- Focusing on what is best not just for us as individuals, but for the overall community
+
+Examples of unacceptable behavior include:
+
+- The use of sexualized language or imagery, and sexual attention or advances
+- Trolling, insulting or derogatory comments, and personal or political attacks
+- Public or private harassment
+- Publishing others' private information without explicit permission
+- Other conduct which could reasonably be considered inappropriate in a professional setting
+
+## Enforcement Responsibilities
+
+Community leaders are responsible for clarifying and enforcing standards of acceptable behavior and will take appropriate and fair corrective action in response to behavior they deem inappropriate, threatening, offensive, or harmful.
+
+Community leaders have the right and responsibility to remove, edit, or reject comments, commits, code, documentation, issues, and other contributions that are not aligned with this Code of Conduct, and will communicate reasons for moderation decisions when appropriate.
+
+## Scope
+
+This Code of Conduct applies within all community spaces and when an individual is officially representing the community in public spaces.
+
+## Enforcement
+
+Abusive, harassing, or otherwise unacceptable behavior may be reported privately through:
+
+the repository's **Security** page by selecting **Report a vulnerability**.
+
+All complaints will be reviewed and investigated promptly and fairly. Community leaders must respect the privacy and security of the reporter.
+
+## Enforcement Guidelines
+
+Community leaders will follow these guidelines in determining consequences:
+
+### 1. Correction
+
+**Community Impact**: Use of inappropriate language or other behavior deemed unprofessional or unwelcome.
+
+**Consequence**: A private warning providing clarity around the violation and an explanation of why the behavior was inappropriate. A public apology may be requested.
+
+### 2. Warning
+
+**Community Impact**: A violation through a single incident or series of actions.
+
+**Consequence**: A warning with consequences for continued behavior. No interaction with the people involved for a specified period. Violating these terms may lead to a temporary or permanent ban.
+
+### 3. Temporary Ban
+
+**Community Impact**: A serious violation of community standards, including sustained inappropriate behavior.
+
+**Consequence**: A temporary ban from any interaction or public communication with the community for a specified period.
+
+### 4. Permanent Ban
+
+**Community Impact**: A pattern of violation, harassment, aggression toward individuals, or disparagement of classes of individuals.
+
+**Consequence**: A permanent ban from any public interaction within the community.
+
+## Attribution
+
+This Code of Conduct is adapted from the [Contributor Covenant][homepage], version 2.1, available at <https://www.contributor-covenant.org/version/2/1/code_of_conduct.html>.
+
+Community Impact Guidelines were inspired by [Mozilla's code of conduct enforcement ladder](https://github.com/mozilla/diversity).
+
+[homepage]: https://www.contributor-covenant.org

demohouse/chemistry-research-skills/CONTRIBUTING.md

@@ -0,0 +1,55 @@
+# Contributing
+
+感谢你改进 Chemistry Research Skills。提交贡献即表示你有权提供相关代码、文档和测试数据，并同意贡献按项目的 Apache-2.0 许可证发布。
+
+## 开发流程
+
+1. Fork 仓库并从 `main` 创建短生命周期分支。
+2. 在隔离的 Python 3.11 或 3.12 环境中安装 `requirements-dev.txt`。
+3. 修改 Skill 时同步更新其 `SKILL.md`、`references/` 和测试合同。
+4. 运行全部公开测试和仓库校验。
+5. 提交 Pull Request，说明行为变化、科学依据、测试范围和剩余风险。
+
+```bash
+python -m pip install -r requirements-dev.txt
+python scripts/validate_repository.py
+python -m pytest -q
+```
+
+## 科学变更要求
+
+以下变更必须提供一手来源、固定版本和正反例测试：
+
+- 描述符、指纹或标准化算法；
+- 阈值、状态升级和人工复核规则；
+- 外部数据源、许可证和来源解释；
+- 反应角色、产率、守恒或路线证据规则；
+- 任何可能被理解为活性、可合成性、安全性或实验可行性的表述。
+
+不得仅凭模型回答、二手文章、单条成功样例或 HTTP 200 修改科学合同。
+
+## 数据要求
+
+- 优先使用最小化的合成 fixture。
+- 不提交密钥、Cookie、内部 URL、未公开结构或个人数据。
+- 第三方数据必须写明来源、许可证、版本、修改说明和允许的再分发范围。
+- 不接受来源不明、商业数据库导出或许可证不允许再分发的数据。
+
+## 代码要求
+
+- 保持 Skill 平台无关，不引入任何私有平台运行时依赖。
+- 保留原始输入、受控状态、来源、工具版本和确定性结果指纹。
+- 失败记录不得静默删除；Validator 必须拒绝不完整合同。
+- 新增依赖前说明必要性、许可证、维护状态和替代方案。
+- 不做与当前问题无关的重构。
+
+## Pull Request 检查项
+
+- [ ] 行为变化和非目标已说明
+- [ ] 新增或修改的规则有一手证据
+- [ ] 正常、边界和失败路径均有测试
+- [ ] 全部公开测试通过
+- [ ] 仓库校验通过
+- [ ] 无凭证、内部资料或不可再分发数据
+- [ ] 第三方许可证和归属已更新
+- [ ] 未夸大专家验收、用户验收或生产状态