Today we’re pleased to share the news of a new paper featuring the results of collaborative work between NWChem, Avogadro, and the Chemical Markup Language community in the Journal of Cheminformatics.
“From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language” describes an end-to-end use of semantically-rich data in computational chemistry through the use of the Chemical Markup Language (CML) framework. In this paper, the semantically-rich data is generated by the NWChem computational chemistry software and the FoX library, and is used by Avogadro for analysis and visualization.
The article is featured in the same collection on Semantic Physical Science as the Avogadro paper published last summer, “Avogadro: An advanced semantic chemical editor, visualization, and analysis platform,”which has already become one of the Journals most-read papers.
The Avogadro molecular editing and visualization platform is being developed further as part of the Open Chemistry project at Kitware. Dr. Marcus D. Hanwell, Technical Leader at Kitware and lead developer of Open Chemistry, will present on the project as part of the upcoming Louisiana Alliance for Simulation-Guided Materials Applications (LA-SIGMA) event in Baton Rouge, LA.