volvox292/mass2smiles
deep learning based prediction of structures and functional groups from MS/MS spectra
This tool helps analytical chemists and biochemists identify unknown chemical structures. By inputting mass spectrometry (MS/MS) data, it predicts the likely molecular structures (SMILES strings) and functional groups present in your samples. It's designed for researchers who need to quickly characterize compounds from spectral analysis.
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Use this if you need to rapidly predict chemical structures and functional groups directly from MS/MS spectral data, especially for unknown compounds in complex mixtures.
Not ideal if you primarily work with other spectroscopic techniques or if you require 100% certainty without experimental validation, as deep learning predictions can sometimes be approximate.
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Last pushed
Jan 31, 2025
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