Changelog

Release 1.0.0

Initial Features

• HTML dashboard to display the results of reaction exploration performed with Chemoton:

  • 3D interactive visualization of compounds, flasks, and transition states using JSMol

  • Node information: charge, multiplicity, formula, and tag

  • Edge information: charge, multiplicity, formula, tag, and forward/backward energy barriers

  • Zoom in and out of the reaction network

  • Highlight neighboring nodes and edges

• Integration with online repository: ioChem-BD:

  • Chemical data in the HTML file can be accessed via the ioChem-BD platform

  • Structure-based search supported via the Find module of ioChem-BD

• Generation of plain-text reaction network data from MongoDB:

  • Create compounds.json containing chemical information for all nodes

  • Create reaction.csv containing all reactions in the network

  • These files allow usage without an active connection to MongoDB