InternScience
InternScience/ChemClaw
用 Codex 或 Claude 帮你安装 复制这段 Prompt，粘贴到 Codex、Claude 或其他助手里，让它检查 Skill 页面并帮你完成安装。
直接命令不会经过审查 Prompt；运行前请先检查来源。
npx skills add https://github.com/InternScience/ChemClaw --skill ir-spectra-simulation命令会保持在同一行。复制前请横向滚动并检查完整内容。
想先保存到本地？可下载 SkillsMP 当前能够提供的文件。
Extract structured chemical compound characterization data from chemistry supplementary material documents (PDF/Markdown). 从化学论文补充材料(PDF/Markdown)中提取结构化化合物表征数据。 Use when Kimi needs to extract compound properties including NMR spectra, HRMS, HPLC data, melting points, optical rotation, and yield information from chemistry research papers or supplementary materials. 支持提取NMR谱图、HRMS、HPLC数据、熔点、旋光度、产率等信息。 Supports both single compound extraction and batch extraction of all compounds. 支持单个化合物提取和批量提取所有化合物。
Convert Gaussian gjf input files to XYZ format. 将Gaussian gjf输入文件转换为XYZ格式。 Use when agent needs to convert molecular structure files from Gaussian input format (.gjf) to XYZ format for visualization or use with other computational chemistry software. 当智能体需要将Gaussian输入格式(.gjf)的分子结构文件转换为XYZ格式用于可视化或其他计算化学软件时使用。
Convert PDF files to Markdown using MinerU API. 使用MinerU API将PDF文件转换为Markdown格式。 Use when Kimi needs to extract structured text, images, tables, and formulas from PDF documents while preserving document layout and formatting. 适用于需要提取结构化文本、图片、表格和公式并保留文档布局的场景。 Supports batch conversion and outputs full.md with images/, JSON metadata, and other extracted assets. 支持批量转换，输出full.md、images/目录、JSON元数据等。 Now supports large PDFs (600+ pages) by automatic splitting and merging. 现已支持大文件(600+页)自动拆分和合并处理。
基于 SOC 职业分类
正在显示 SKILL.md
| name | ir-spectra-simulation |
| description | Compute and visualize IR Spectra from input SMILES or XYZ file with MLatom. |
Use this skill when the user provides a SMILES or XYZ file (coordinates) and wants:
/tmp/chemclaw/optimized_geometry.md/tmp/chemclaw/theoretical_ir.md/tmp/chemclaw/theoretical_ir.png/tmp/chemclaw/exp_ir.png (可选，提供实验数据时)/tmp/chemclaw/comparison_ir.png (可选，提供实验数据时)conda create -n spec python=3.12 -y
conda activate spec
conda install -c conda-forge xtb -y # macOS 必装（MLatom 内建 xTB 为 Linux 版）
pip install mlatom numpy matplotlib pyscf geometric rdkit
cd ir-spectra-simulation
python ir_spectra_simulation.py CCO
# optional: python ir_spectra_simulation.py /path/to/structure.xyz
# optional: python ir_spectra_simulation.py CCO exp.txt
cd ir-spectra-simulation）。which xtb 指向 conda 的 xtb（必要时 export PATH="$CONDA_PREFIX/bin:$PATH"）。cd ir-spectra-simulation
python ir_spectra_simulation.py CCO
cd ir-spectra-simulation
python ir_spectra_simulation.py /path/to/structure.xyz