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Cheminformatics 2.0

A blog about chemical information software for next generation computing environments.

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Recent Posts

  • WebMolKit: now with Apache for all 26-Jul-2022
  • WebMolKit Sketcher 30-May-2021
  • Call for papers: cheminformatics workflows 8-May-2021
  • Mixtures: a collection of online presentations 2-May-2021
  • Coordination InChI for inorganics: now with stereochemistry 18-Oct-2020
  • Online mixtures demo, with MInChI generator 11-May-2020
  • Adding in anti-viral model for COVID-19 predictions 2-Apr-2020
  • More cheminformatics from quarantine: reaction transforms and atomic Bayesians 29-Mar-2020
  • Cheminformatics from quarantine: some interactive COVID-19 resources 28-Mar-2020
  • Mapping drug target ontologies in BioAssay Express: a narrow use case for Excel 19-Mar-2020

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Month: May 2020

Online mixtures demo, with MInChI generator

webminchi0Drawing chemical mixtures can be done online, with a conversion feature to generate Mixtures InChI (MInChI) notation. Pseudomixtures from Molfiles are now enumerated automatically when pasted in. The tools for working with machine readable mixtures, using the web platform, are open source. Continue reading →

Comment 11-May-2020 Dr. Alex M. Clark
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