Cheminformatics and Computational Metabolomics

Cheminformatics and Computational Metabolomics

Friedrich-Schiller-University, Jena, Germany

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    • Deep Learning for chemical information mining
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Research

News

  • Cheminformatics Microservice: unifying access to open cheminformatics toolkits
  • DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications
  • MAW: the reproducible Metabolome Annotation Workflow for untargeted tandem mass spectrometry
  • Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C10E4/water mixture with lamellar bilayer formation
  • Open data and algorithms for open science in AI-driven molecular informatics

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