Research Object Crate for End-to-end spectra predictions: multi atoms dataset

# Galaxy Workflow Documentation: In-Silico Mass Spectra Prediction Using Semi-Empirical Quantum Chemistry ## Overview This workflow predicts in-silico mass spectra using a semi-empirical quantum chemistry method. It involves generating and optimizing molecular conformers and simulating their mass spectra with computational chemistry tools. The workflow receives an SDF file as input and outputs the mass spectrum in MSP file format.

Author

Zargham Ahmad, Helge Hecht, Wudmir Rojas, RECETOX SpecDat

License

MIT

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