Welcome to SMARTSexplore’s documentation!

Contents:

• User guide
  • Installation
    • Installing the backend dependencies
    • Installing the frontend dependencies
    • Building documentation
    • Installing required external programs
    • Generating the backend data
    • Starting the server
  • Overview
    • Graph Options
      • Dragging nodes
      • Zooming
      • Hovering
      • Panning
    • Settings
      • Info Button
      • Focus
      • Node Selection
      • Edge Selection
      • Molecule Upload
      • Nightmode
    • Information container
• Developer guide
  • Installation (development mode)
  • Management commands
    • Managing the database with Flask commands
    • Python setup and documentation generation with setup.py
    • Building the frontend code and keeping it up to date
    • Testing the application
    • Generating test coverage
      • Coverage implementation details
  • Code directory structure
  • Code guidelines
  • API documentation (Backend & Frontend)
    • smartsexplore package
      • Subpackages & Submodules
        • smartsexplore.database package
          • smartsexplore.database.commands module
          • smartsexplore.database.models module
          • smartsexplore.database.util module
        • smartsexplore.molecules package
          • smartsexplore.molecules.actions module
          • smartsexplore.molecules.draw module
          • smartsexplore.molecules.routes module
        • smartsexplore.smarts package
          • smartsexplore.smarts.actions module
          • smartsexplore.smarts.commands module
          • smartsexplore.smarts.draw module
          • smartsexplore.smarts.routes module
          • smartsexplore.smarts.to_json module
        • smartsexplore.parsers module
        • smartsexplore.util module
    • JavaScript APIdoc
      • Frontend components
        • Graph components
        • Information components
        • Settings components
      • Internal graph representation
    • Indices

References to scientific literature

SMARTSexplore is, among other sources, based upon the works listed below. They are referenced throughout the documentation where appropriate.

Ehmki2019

E. S. R. Ehmki, R. Schmidt, F. Ohm, and M. Rarey. Comparing Molecular Patterns Using the Example of SMARTS:Applications and Filter Collection Analysis, JCIM, 2019. DOI: 10.1021/acs.jcim.9b00249.

Schomburg2010

K. Schomburg, H.-C. Ehrlich, K. Stierand, and M. Rarey. From Structure Diagrams to Visual Chemical Patterns. DOI: 10.1021/ci100209a.