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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: August 2018

Mixtures & cheminformatics

mixture-editor1At CDD we’ve recently begun a new project to define a common format for mixtures of chemicals, along with an open source editor, and impending tools for generating data from text content. The work-in-progress editor is now openly available on GitHub. Continue reading →

3 Comments 27-Aug-2018 Dr. Alex M. Clark
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