Getting started

This manual presents an overview of how to use the Chemiscope viewer in its standard implementations, 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 primarily a visualization tool, but it also offers functionality to for dataset exploration based on automatically computed structural representations.

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 that works offline. See the Python module documentation for how to interact with chemiscope in a script, or to explore a dataset directly inside a Jupyter notebook.

• Installation
• Introduction to structural properties
• Different panels and settings
• Creating input with Python
• Chemiscope JSON file format
  • Metadata (meta)
  • Properties (properties)
  • Settings (settings)
  • Environments (environments)
  • Shapes (shapes)
  • Structures (structures)
  • Parameters (parameters)
• Sharing datasets with collaborators
  • Online visualizer at chemiscope.org
  • Standalone offline visualizer