Datagrok

Guide for logging errors, warnings, and info messages in Datagrok packages

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Implement an interactive scientific Datagrok application from an approved spec.md

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Run grok test for Datagrok packages and report results

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UI building guidelines for Datagrok TypeScript components, viewers, and drag-and-drop

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Create a DemoScript with steps and registration for the Datagrok demo application

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Create a Diff Studio demo model TS file and register it in the package, using equations from an IVP file

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Create a Diff Studio demo model TS file and register it in the package, using equations from an IVP file. Use this skill when the user wants to create a demo model from an IVP file, mentions "demo model", "IVP file", "Diff Studio demo", or asks to convert an .ivp file into a demo.

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Create tests for Diff Studio demo models

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Deploy Grokky — start Docker, ensure grok_spawner, build images, publish package

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Add a calculated, formula-based column to a dataframe via the datagrok_exec tool. Use whenever the user asks to compute, derive, add, or create a new column from existing columns — LipE, ratios, log/round, heavy atom count, any expression in the Datagrok formula DSL. Replaces hand-written addNewFloat/addNewInt + for-loop with a single formula-attached column that recomputes when source columns change.

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Cheminformatics toolkit catalog for small molecules. Covers RDKit/OpenChemLib calculations, descriptors, fingerprints, similarity/substructure search, R-group, MMP, scaffold tree, chemical space, MPO, reactions, and ADMET predictions. Open this skill when the user asks about computing molecular properties, comparing/searching molecules, or predicting ADMET/tox.

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Find, describe, add, remove, rename, clone, or set metadata on columns of a Datagrok DataFrame via the datagrok_exec tool. Use whenever the user asks to locate "the X column", summarize a column, add a typed/empty/values-filled/virtual column, set semantic type / units / format / friendly name, apply linear or categorical or conditional color coding, drop or rename columns, or copy a DataFrame. Covers everything in DataFrame.columns and Column.meta — but not row filtering/selection (datagrok-filtering, datagrok-selection) and not formula-only columns (datagrok-calc-column).

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Filter rows of a Datagrok DataFrame via the datagrok_exec tool through the Filters panel — by range, equals/contains/in-set, multi-value, boolean, free-text row expressions, or substructure (SMILES / SMARTS / molblock). Also covers clearing, inverting, the show-only-filtered vs destructive-drop split, and the filter event lifecycle (onRowsFiltering / onFilterChanged / onRowsFiltered). Use whenever the user says "filter", "show only", "hide rows where", "narrow to subset", "find rows that", "contains", "substructure search", "categorical filter", "range filter", "invert", "clear the filter", "clear filters", "drop rows", or asks for the filtered subset as a new table. Does NOT cover selection (separate skill) or generic DataFrame cloning (datagrok-df-and-columns).

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Sort, hide, show, reorder, resize, pin, format, and color-code columns in a Datagrok TableView grid via the datagrok_exec tool. Use whenever the user asks to sort by a column (any direction), multi-sort, hide / show / reorder / pin / resize columns, freeze the first N columns, change number-format display, color-code cells (defaults and grid-only tint here; full per-type reference in datagrok-df-and-columns), set row height, or reset the grid back to defaults. Distinct from datagrok-df-and-columns (which owns column-level data metadata like semType, units, friendlyName, and is also where canonical color-coding lives) and from datagrok-viewers (which owns scatter plot / histogram / etc.). Does NOT cover filtering (`datagrok-filtering`), selection (`datagrok-selection`), custom cell renderer authoring (`create-cell-renderer`), saving / restoring layouts, or grid event handlers.

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Save, publish, create, attach to, or share a Datagrok project, including turning data sync on. The save and share flows drive the platform dialogs through their AI functions.

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Manipulate row selection (`df.selection`) on a Datagrok DataFrame via the datagrok_exec tool — set, clear, invert, add to, remove from, intersect, and read the selection mask. Also covers current row (`df.currentRowIdx`), the cross-skill bridges to/from the filter, and how to materialize the selected rows as a new DataFrame. Use whenever the user says "select rows", "deselect", "invert selection", "highlight rows", "selected rows", "clear selection", "current row", "currentRowIdx", "count selected", "list selected indexes", "selection from filter", "filter from selection", or asks for selected rows as a new table. Does NOT cover row filtering (separate skill `datagrok-filtering`) or generic DataFrame cloning (`datagrok-df-and-columns`).

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Add a viewer, configure a viewer, change viewer options, find viewer, close viewer, view a scatter plot, bar chart, histogram, line chart, box plot, pie chart, heat map, correlation plot, 3D scatter, trellis, density plot, statistics, on a Datagrok TableView via the datagrok_exec tool. Use whenever the user asks to plot, chart, visualize, show a graph, draw a distribution, color by a column, swap a viewer's axis, toggle a legend / regression line / log scale, replace one viewer with another, close every chart, reset the view to just the grid, or find an existing viewer by type. Plugin viewers like "Chem space", "sequence space", "activity cliffs" are NOT viewer types — they're registered functions — route those to `grok.functions.call`. Does NOT cover filtering (separate skill `datagrok-filtering`), selection (`datagrok-selection`), grid cell rendering (`datagrok-grid-customization`), layout save/restore, or custom-viewer authoring.

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Add support for a new curve data format in the Curves package converter system

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Bioactivity and small-molecule data-side catalog. Covers ChEMBL search/lookup, MolTrack compound and batch registration, HitTriage / HitDesign / PeptiHit workflows, and Curves dose-response analysis (IC50/EC50 fitting). Open this skill when the user asks about querying ChEMBL, registering or looking up compounds in MolTrack, running a hit-triage campaign, or fitting/inspecting dose-response curves.

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