Quickstart

From a checkout, install and start the app:

./scripts/install.sh
.venv/bin/vibe-sketch serve --open

install.sh creates .venv, installs vibe-sketch and builds the browser app when Node.js is installed. serve --open starts the server on port 8766 (or the next free port, which it prints) and opens the app in your browser.

Document actions and drawing tools become available after the initial document has loaded. If startup fails, the header keeps a retry hint and the error message explains what failed; reload the page after correcting it.

Draw, import, save, export

  • Draw with Ketcher’s palettes: bonds and chains, rings, elements and the periodic table, functional groups, charges, reaction and curved arrows, text. Clean up standardizes bond lengths and angles.

  • Import ▾ adds structures to the drawing: a SMILES string (a reaction as A.B>>C), a compound name, or a file.

  • The properties panel lists each species with its formula, masses, charge, multiplicity, SMILES, InChIKey and name, and each reaction the drawing implies. Type a compound number into a species’ box; change a multiplicity the drawing cannot know, such as a metal’s.

  • Save downloads a QVF file, the vibe family’s format (a .vsk without qvf-writer; install it with ./scripts/install.sh --qvf-path ../qvf). Started with a file, serve saves back to it instead:

    .venv/bin/vibe-sketch serve scheme.qvf --open

  • Export ▾ writes SVG, PNG, MOL, SDF, RXN, SMILES, InChI or KET.

Generate 3D and write calculation inputs

After drawing or importing a molecule, check its charge and multiplicity in the properties panel. Generate 3D creates geometries for species without one; Generate or Redo on a species card works on that species alone. See 3D structures for geometry and stereochemistry checks and force-field limitations.

In Inputs, choose ORCA or vibe-qc, select the task, method, basis and any supported options, and tick the species to include. Write inputs downloads one input or a zip of several. Missing 3D geometries are generated first. Unsupported settings are refused with a reason; see the input writer reference. Writing an input does not execute it.

Submit, calculate and analyze

For queued work, install and configure vibe-queue, start its daemon, and register the calculation program as described in the app guide. Submit to vibe-queue sends the prepared inputs to that queue. The Calculations section shows recorded runs, updates their status and lets you cancel unfinished work. The calculation runs in the selected program, outside the sketcher.

Open supported result files in vibe-view for analysis. View in 3D or Send to vibe-view on a species card instead sends the prepared structure; it does not create a calculated result. See the viewer hand-off. Without a queue, run the downloaded input directly using the selected program’s instructions.

Run the desktop app

The Electron shell is available from the same checkout. After running the installer at the top of this page, install its pinned runtime:

python3 electron/install-electron.py
python3 electron/install-electron.py --check

On macOS, open vibe-sketch from Finder or Spotlight after the installer creates its source app. With npm available, start the source shell on any supported platform with:

cd electron
npm start

The desktop window uses the same drawing, 3D and calculation-preparation interface as the browser. This source route is available now; public release packages have their own publication status. See desktop installation for updates and the remaining desktop features.

The same from the command line

.venv/bin/vibe-sketch convert "Brc1ccccc1.OB(O)c1ccccc1>>c1ccc(-c2ccccc2)cc1" --from smiles -o suzuki.vsk

.venv/bin/vibe-sketch info suzuki.vsk

.venv/bin/vibe-sketch render suzuki.vsk -o suzuki.svg

For a small molecular input example:

.venv/bin/vibe-sketch convert CCO --from smiles -o ethanol.vsk
.venv/bin/vibe-sketch embed ethanol.vsk
.venv/bin/vibe-sketch input ethanol.vsk --all --program orca --task sp --method B3LYP --basis def2-SVP --output-dir inputs

With the queue and calculation program configured, submit and inspect runs:

.venv/bin/vibe-sketch submit ethanol.vsk --all --program orca --task sp --method B3LYP --basis def2-SVP
.venv/bin/vibe-sketch runs ethanol.vsk

The submit command embeds any species that still lacks a 3D geometry and records successful submissions in the document. See the CLI reference for refusals, exit statuses and cancellation.

Names

Names come from vibe-qc’s naming engine. Until it is its own package, point the environment at a vibe-qc checkout:

./scripts/install.sh --force --naming-path ../vibe-qc

Every name the engine suggests is checked against the drawing first; see the browser app.