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The annotation (assigning structural chemical identities) of MS/MS spectra remains a significant challenge due to the enormous molecular diversity in biological samples and the limited scope of reference databases.
The generation of a unique machine description for chemical structures-a technique developed at chemical abstracts service
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The properties of known drugs. 1. molecular frameworks
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Yibo Li, Jianxing Hu, Yanxing Wang, Jielong Zhou, Liangren Zhang, and Zhenming Liu · 2019
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Jennifer N Wei, David Belanger, Ryan P Adams, and D Sculley · 2019
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A deep generative model for fragment-based molecule generation
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Using graph neural networks for mass spectrometry prediction. arxiv
H Zhu, L Liu, and S Hassoun · 2020
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Structured denoising diffusion models in discrete state-spaces
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Nist 23 updates to the nist tandem and electron ionization spectral libraries, 2023
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