菜单
Predict and visualize MS/MS spectra from a single SMILES using the fioRa online app. Use when the user wants a mass spectrum, MGF/MSP output, or a plotted stick spectrum from SMILES, with optional custom Name, precursor type, collision energy, and instrument settings.
默认使用会先检查来源的 Prompt；你也可以切换为直接命令，或下载本地副本。
决定是否安装前，请先阅读 SKILL.md，以及 SkillsMP 当前展示的配套文件。
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 ms-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 | ms-spectra-simulation |
| description | Predict and visualize MS/MS spectra from a single SMILES using the fioRa online app. Use when the user wants a mass spectrum, MGF/MSP output, or a plotted stick spectrum from SMILES, with optional custom Name, precursor type, collision energy, and instrument settings. |
Use this skill when the user provides a SMILES string and wants:
--name (optional, default: mol1)--precursor (optional, default: [M+H]+)--ce (optional, default: 20)--instrument (optional, default: HCD)--output-stem (optional, default: predicted_ms)--plot / --no-plot (optional, default: plot enabled)--show-title / --no-show-title (optional, default: no title on the plot)/tmp/chemclaw/predicted_ms.msp/tmp/chemclaw/predicted_ms.mgf/tmp/chemclaw/predicted_ms.pngIf --output-stem mol1 is used, the outputs become:
/tmp/chemclaw/mol1.msp/tmp/chemclaw/mol1.mgf/tmp/chemclaw/mol1.pngWhen returning results to the user, include the generated spectrum image directly in the response when a PNG was created.
https://apps.bam.de/shn01/fioRa/.conda create -n fiora-online python=3.10 pip -y
conda activate fiora-online
cd ms-spectra-simulation
python -m pip install -r requirements.txt
python -m playwright install chromium
python ms_spectra_simulation.py CCO
cd ms-spectra-simulation
python ms_spectra_simulation.py CCO
This uses:
name=mol1precursor=[M+H]+ce=20instrument=HCDcd ms-spectra-simulation
python ms_spectra_simulation.py "CCO" \
--name mol1 \
--precursor "[M+H]+" \
--ce 20 \
--instrument HCD
cd ms-spectra-simulation
python ms_spectra_simulation.py "CCO" --no-plot
cd ms-spectra-simulation
python ms_spectra_simulation.py "CCO" --show-title