Find a worked example for a feature¶
This map covers the implemented sketch, compute and desktop surfaces. Each guide links real application screenshots and downloadable examples. Future roadmap items are listed separately below, so a reference to a planned feature is not mistaken for an available command.
Drawing, files and calculations¶
Feature |
Illustrated exercise |
Reproducible example |
|---|---|---|
New/open/import, atoms, bonds, rings, selection, plus, text, compound numbers, undo/redo, zoom |
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Full palettes, elements, functional groups, curved/full/half-headed arrows, reaction roles, reagents, notes, multiple steps |
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SVG publication, browser scheme PNG, single-species server PNG, current style/layout limits |
SVG/PNG downloads; |
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QVF, VSK, KET, MOL/V3000, SDF, RXN, SMILES, InChI, XYZ, CDXML, name import, append/replace |
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Properties, identifiers, isotope/charge/spin/stereo, naming confidence, user names |
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2D cleanup, 3D per/all species, conformer count/cache/replace, warnings, geometry export |
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vibe-qc five task families, method/basis/RI/dispersion/solvent/resources/frozen positions, selected/all batches, saved jobs, refusals |
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Optional ORCA six tasks and option families; XYZ/QCSchema molecule; QCSchema energy/HF Hessian |
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Queue setup/readiness, submit/status/cancel/reopen/fetch |
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Native/foreign QVF, original preservation, Save Sketch Copy, viewer launch/handoff |
Native QVF in archive; fetched result from queue exercise |
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CLI, SDK, REST, MCP, provenance and revision conflicts |
CLI, SDK, REST and MCP downloads |
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Install/recheck, native file associations, Open Recent/drop, save/copy/cancel, changed-file refusal, notices/About/update/quit |
Named-reaction documents and packaged setup screenshots |
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Shell keyboard navigation, focus, menus and compact palette |
Diels–Alder compact-palette screenshots |
All CLI commands and MCP tools¶
Surface |
Covered operations |
Exercise |
|---|---|---|
CLI preparation |
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CLI applications |
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CLI integrations |
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MCP discovery/files |
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MCP edits/output |
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MCP integrations |
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All REST operations¶
reaction_rest.py exercises the core routes against a running server;
queue_lifecycle.py adds deliberately enabled external integrations.
The examples verify both successful operations and expected refusal/conflict
responses. Use /openapi.json or /docs on your server for exact request
schemas. Here {id} is a server document id; {species} is its actual species id.
Operations |
Exercise |
|---|---|
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Discover health, version, capabilities and open documents. |
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Save the schema; validate a good document and reject an invalid one. |
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Create/inspect a reaction; create and close a scratch document. |
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Replace with current revision; verify stale |
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Append ethanol/water, then replace with a methyl radical. |
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Set number/name; the properties tutorial covers multiplicity. |
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Clean and prepare multiple conformers with revision checks. |
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Check formulas; save VSK, SVG, KET, RXN, SDF and optional QVF. |
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Explain refusal without a file; serve a copied VSK for save-back. |
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Inspect exported QVF bytes before considering replacement. |
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The same operations without storing a document. |
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Standalone stereo-specified lactic-acid embedding. |
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Discover writers; request one input and a three-species JSON/ZIP batch. |
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Real readiness, completion/cancellation and reopened run records in the lifecycle exercise. |
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Explicit |
Features that remain planned¶
There are no working-button tutorials for PDF or chemfig export, alternate publication presets, exact canvas-layout SVG,
reference-database/FIRE cleanup, constrained FIRE relaxation, grouped reaction
jobs, reaction-energy annotations or barrier searches. The
roadmap tracks them. Existing exchange, drawing and species
calculation examples should not be read as implementations of those features.
CDXML import remains supported. CDXML writing is deferred until users request it; save editable imported documents as QVF.