Other Tool¶
Overview¶
The Other Tool tab is a lightweight SMILES structure drawer for quick 2D visualization and publication-quality export. It does not participate in NMR preprocessing, database search, or fragment analysis.
Main capabilities:
- Draw structure from a SMILES string (RDKit).
- Optional RDKit atom index overlay.
- Rotate and horizontal / vertical flip for figure layout.
- Save HD (SVG/PNG) (and other formats offered in the save dialog).
Interface Layout¶
Vertical layout:
| Area | Controls |
|---|---|
| SMILES Structure Drawer | SMILES line edit, Draw Structure |
| Preview | Large centered structure image |
| Options | Show atom index; rotate (deg); Flip H / Flip V |
| Export | Save HD (SVG/PNG) |
| Status | Hint or error text below |
Workflow¶
① Enter SMILES¶
- Type or paste a SMILES into the input field (e.g.
CCO,CC(=O)Oc1ccccc1C(=O)O). - Press Enter or click Draw Structure.
Invalid SMILES show a warning dialog.
② Adjust display¶
| Control | Effect |
|---|---|
| Show RDKit atom index on structure | Atom numbers on the 2D diagram |
| Rotate (deg) | Clockwise rotation before render |
| Flip H / Flip V | Mirror preview |
Changes apply immediately to the preview.
③ Export figure¶
- Click Save HD (SVG/PNG).
- Choose path and format in the system save dialog.
- Export uses the current SMILES and transform settings.
④ Output¶
User-selected path only; nothing is written automatically to GUI_result_files/ unless you save there.
FAQ¶
- "Invalid SMILES string"
Validate SMILES externally or fix syntax (parentheses, ring closures, aromaticity).
- Blank preview after draw
Check status label; ensure RDKit is installed in the environment.
- Export looks low resolution
Use Save HD rather than screenshotting the preview; SVG is vector-based.
- Relation to Compound Details structure view
Compound Details in Molecular Analysis shows predicted hits with spectra; this tab is for arbitrary SMILES only.
Relation to Other Modules¶
- Molecular Analysis: Independent; hit structures are viewed in Compound Details, not here.
- Fragment Analysis: Colored attribution structures are on that tab’s right panel.
- AI Assistant: No link.
- Database Management: SMILES in CSV are for bulk NPZ build, not this drawer.