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, CDXML
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.