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Info panes for chemical data

The info panes are displayed automatically in the Context Panel when you select a molecule in a dataset.

PanelDescription
Gasteiger partial chargesRDKit-based script
DescriptorsThe following descriptors are shown by default:
  • FractionCSP3
  • HeavyAtomCount
  • NHOHCount

  • To calculate other descriptors, click the SELECT button and choose from the list. The info pane updates accordingly
    PropertiesShows molecular properties, such as formula, molecular weight, LogP, and others
    DatabasesDepending on the plugins installed, allows to search by substructure or similarity in databases like ChEMBL, Chemspace, DrugBank, PubChem, as well as the Enamine store catalog
    Drug likenessCalculates drug likeness and displays the results
    Structural alertsCalculates and displays structural alerts
    ToxicityCalculates toxicity and displays the results
    ADME/ToxCalculates ADMET. In addition, the Summary info pane visualizes ADMET in a pie chart
    IdentifiersCalculates identifiers like SMILES, InChi, ChEMBL ID, etc.
    3D StructureShows an interactive 3D view of the molecule
    2D StructureShows a 2D view of the molecule

    developers