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ms-spectra-simulation

Official

Predict and visualize MS/MS spectra from SMILES.

Data & Analytics#visualization#playwright#smiles#msp#msms#mgf#fiora_online
AuthorInternScience
Version1.0.0
Installs0

System Documentation

What problem does it solve?

Predict and visualize MS/MS spectra from a SMILES string using the fioRa online app, delivering outputs such as MSP, MGF, and a plotted spectrum.

Core Features & Use Cases

  • Predict MS/MS spectrum from a single SMILES and download MSP and MGF outputs.
  • Generate a quick stick-spectrum PNG visualization of the predicted spectrum.
  • Automate spectrum generation via Playwright-driven interactions with the fioRa web app, enabling reproducible workflows.

Quick Start

Run the default workflow by providing a SMILES string to generate MSP, MGF, and a spectrum PNG using fioRa.

Dependency Matrix

Required Modules

None required

Components

assets

💻 Claude Code Installation

Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.

Please help me install this Skill:
Name: ms-spectra-simulation
Download link: https://github.com/InternScience/ChemClaw/archive/main.zip#ms-spectra-simulation

Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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