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Great talk about CDK 2.0 capabilities by John May at ACS meeting in Washington

24 Aug,2017 stein

John May gave a great talk about the capabilities of the 2.0 release of the Chemistry Development Kit (CDK) in a CINF session at the ACS meeting in Washington.

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Article: Automatic Assembly of Species Metabolomes
Opinion Piece on the Future of Metabolomics in ELIXIR

News

  • STOUT V2.0: SMILES to IUPAC name conversion using transformer models
  • COCONUT 2.0: a comprehensive overhaul and curation ofthe collection of open natural products database
  • Advancements in hand-drawn chemical structure recognition through an enhanced DECIMER architecture
  • An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package
  • NMRShiftDB turns 20 years old

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