Visualize and analyze chemical structures from SMILES
A modern cheminformatics dashboard for rendering molecules and reactions, computing properties, filtering by substructure or property ranges, and exporting to multiple formats. Designed for clarity, speed, and AI agent integration.
Quick Start · Features · Screenshots · API · Issues
Paste SMILES, view structures in a responsive grid. Sort, filter, and export.
Click a card to open the detail panel. View properties, copy SMILES/InChI, export MOL/SDF, or open external links.
Histogram and scatter plots for MW, LogP, TPSA, and more. Hover for molecule preview.
Pin two molecules to compare structures and properties side by side.
| Feature | Description |
|---|---|
| SMILES input | Paste molecules or reactions (comma or newline separated). Syntax highlighting in the editor. |
| Reaction SMILES | Daylight format (Reactants>Agents>Products), multi-step (>>), atom mapping (:1). |
| File import | Drag & drop or click to import MOL, SDF files. |
| Load sample | One-click demo data (aspirin, caffeine, benzene, etc.) in empty state. |
| Paste SMILES | Empty-state button to paste from clipboard. |
| Ketcher editor | Draw and edit structures in-browser; export back to SMILES. |
| Feature | Description |
|---|---|
| 2D rendering | OpenChemLib SVG depiction. Molecules and reactions with configurable arrow style. |
| 3D viewer | Optional 3Dmol.js structure in detail panel. |
| Atom mapping | Highlight mapped atoms in reactions with distinct colors; optional display toggle. |
| Theme support | Light and dark mode; depictions adapt to theme. |
| Responsive grid | Cards scale with columns; compact mode when many per row. |
| Feature | Description |
|---|---|
| Property calculation | MW, LogP, TPSA, LogS, rotatable bonds, HBD, HBA, stereo centers. |
| Substructure search | Filter by SMARTS or SMILES substructure. |
| Property filters | Range sliders for MW, LogP, LogS, TPSA, rot. bonds, HBD, HBA, stereo. |
| Type filter | Click molecule/reaction counts to show molecules-only or reactions-only. |
| Active filter chips | Removable chips for each applied filter; "+N more" dropdown. |
| Property charts | Histogram and scatter plots; tooltips show molecule SVG + value. |
| Feature | Description |
|---|---|
| Sort | By input order, MW, LogP, TPSA, LogS, rotatable bonds, HBD, HBA, stereo. Ascending/descending. |
| Drag to reorder | When sort is "Input order", drag cards to reorder; SMILES input syncs. |
| Multi-select | Checkbox on hover, Ctrl/Shift-click. Selection toolbar: Export selected, Add to comparator, Clear. |
| Select all / Deselect all | Quick actions in selection toolbar. |
| Feature | Description |
|---|---|
| Per molecule | SVG, MOL, SDF from card or detail panel. |
| Bulk export | SDF (all), SMI (.smi), CSV (choose columns), SVG (ZIP). |
| Print / PDF | Print-friendly view; Save as PDF via browser print. |
| Copy | SMILES, MOL, SDF, InChI, InChIKey; per reaction component (RXN). |
| RXN export | Download reaction in MDL RXN format (detail panel). |
| Feature | Description |
|---|---|
| Session persistence | SMILES, display options, layout saved to sessionStorage. Restore on reload. |
| Share link | Copy link with SMILES encoded in URL; open to preload. |
| URL state | Filters, sort, substructure sync to URL; shareable, back/forward works. |
| Feature | Description |
|---|---|
| Detail panel | Full properties, actions, external links (PubChem, Patents, eMolecules). |
| Comparator | Pin up to 2 molecules; side-by-side comparison bar. |
| Reaction balance | Atom balance indicator (Balanced / Unbalanced) for reactions. |
| Reaxys / SciFinder | Copy reaction SMILES and open search pages. |
| Feature | Description |
|---|---|
| Remove duplicates | By canonical SMILES or exact string. Toast with Undo. |
| Clear | Clear input with Undo toast. |
| Keyboard shortcuts | Ctrl+C/V, Ctrl+Z, Ctrl+H, ? for shortcuts dialog. |
| Help | Full-page user guide at /help. |
npm install
npm run devProduction build
npm run build
npm startFor AI agents and automation. Base path: /api (relative to deployed URL).
| Endpoint | Method | Purpose |
|---|---|---|
/api/parse |
POST | Parse SMILES; returns validation, canonical form, properties |
/api/svg |
POST | Generate SVG depiction for molecule or reaction |
/api/deduplicate |
POST | Remove duplicate SMILES (canonical or string mode) |
See app/api/README.md for request/response schemas.
| | | | Next.js 16 | React framework | | OpenChemLib | Rendering and chemistry calculations | | Ketcher | Structure editor | | Zustand | State management | | Tailwind CSS | Styling | | Radix UI | Accessible components | | Recharts | Property charts |
app/ # Next.js App Router pages and API routes
components/ # React components (cards, grids, panels, UI)
store/ # Zustand store
utils/ # Chem utilities, parsing, export
workers/ # Web workers (property calc, substructure search)
lib/ # Shared helpers, version, session
constants/ # UI constants, samples
hooks/ # useCachedSVG, useMediaQuery
Found a bug, have a feature request, or want to contribute? Open an issue on GitHub. We welcome bug reports, suggestions, and pull requests.