Info panes for chemical data
The info panes are displayed automatically in the Context Panel when you select a molecule or mixture in a dataset.
| Panel | Description |
|---|---|
| Gasteiger partial charges | RDKit-based script |
| Descriptors | The 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 |
| Properties | Shows molecular properties, such as formula, molecular weight, LogP, and others |
| Retrosynthesis | Shows the most efficient synthetic pathways and commercially available starting materials for your target molecules (based on AiZynthFinder) |
| 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 |
| CDD Vault | Shows vault data for the current molecule |
| SureChEMBL | Shows patent information for target molecule based on similarity or substructure search |
| AutoDock | Displays docking results for molecules that have undergone AutoDock analysis |
| Admetica | Calculates ADMET. In addition, the Summary info pane visualizes ADMET in a pie chart |
| DiffDock | Provides an interactive interface for running molecular docking using NVIDIA's DiffDock model |
| Drug likeness | Calculates drug likeness and displays the results |
| Structural alerts | Calculates and displays structural alerts |
| Toxicity | Calculates toxicity and displays the results |
| 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 |
| Mixture | Available for mixtures. Shows all mixture components and their properties (structure, name, relation, etc.) in a tabular view. The table can be added to the workspace |
| Mixture Tree | Available for mixtures. Shows the mixture structure as a hierarchical tree with the mixfile version and all nested components |
developers
You can create custom info panes.