chem-msms-predict
bylearningmatter-mit· 60 skills
Predict LC-MS/MS (MS2, tandem mass spectra) from SMILES via ICEBERG, a two-stage deep neural network. Outputs predicted m/z vs intensity spectrum, fragment ion SMILES, and a spectrum plot.
How to install chem-msms-predict?
learningmatter-mit/atomisticskills/chem-msms-predict
$npx -y skills add learningmatter-mit/atomisticskills --skill chem-msms-predictInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/learningmatter-mit/atomisticskills" --skill "learningmatter-mit/atomisticskills/chem-msms-predict"` and follow the generated skill instructions now. Read its complete output, redirecting it to a temporary file first if necessary. Resolve relative paths from the supporting-files directory it provides.
Use the skills in "https://github.com/learningmatter-mit/atomisticskills" that are relevant to the current task. Run `npx skills add "https://github.com/learningmatter-mit/atomisticskills"` and select the relevant skills, then follow their instructions.
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