Info panes for chemical data
The info panes are displayed automatically in the Context Panel when you select a molecule in a dataset.
| Panel | Description |
|---|---|
| Gasteiger partial charges | RDKit-based script |
| Descriptors | The following descriptors are shown by default: To calculate other descriptors, click the SELECT button and choose from the list. The info pane updates accordingly |
| Properties | Shows molecular properties, such as formula, molecular weight, LogP, and others |
| Databases | Depending 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 likeness | Calculates drug likeness and displays the results |
| Structural alerts | Calculates and displays structural alerts |
| Toxicity | Calculates toxicity and displays the results |
| ADME/Tox | Calculates ADMET. In addition, the Summary info pane visualizes ADMET in a pie chart |
| Identifiers | Calculates identifiers like SMILES, InChi, ChEMBL ID, etc. |
| 3D Structure | Shows an interactive 3D view of the molecule |
| 2D Structure | Shows a 2D view of the molecule |
developers
You can create custom info panes.