User manual

This manual presents an overview of how to interact with the chemiscope viewer in its “standard” implementation - including the web tool and the jupyter widget. It does not discuss in detail how to build a low-dimensional representation of a chemical dataset - chemiscope is solely a viewer, and there are many tools available to perform this kind of analyses.

This section starts introducing the concept of structural and physical properties, before describing how to use the different panels in the standard visualization. It continues by presenting how you can generate a chemiscope input file to load on https://chemiscope.org, as well as within a standalone HTML viewer which does not require internet connectivity. Finally, we present the chemiscope jupyter extension, which can be used to explore a dataset directly inside a jupyter notebook.

• Introduction to structural properties
• Different panels and settings
• Chemiscope input files
  • Tools able to create chemiscope input
  • Input file reference
• Python module
  • Installation
  • chemiscope functions reference
  • chemiscope-input command line interface
• Jupyter notebooks
  • Creating a chemiscope widget
• Sharing datasets with collaborators
  • Online visualizer at chemiscope.org
  • Standalone offline visualizer