| name | datagrok-calc-column |
| description | Add a calculated, formula-based column to a dataframe inside a datagrok-exec block. 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. |
datagrok-calc-column
Use t.columns.addNewCalculated(name, formula, type?) inside a datagrok-exec
block to add a formula-driven column. The formula stays attached to the column,
so edits to source columns trigger automatic recompute.
Do not use t.columns.addNewFloat('LipE') plus a manual for loop — that
produces a static column with no formula and no recompute.
Signature
await t.columns.addNewCalculated(
name,
formula,
type?,
treatAsString?,
): Promise<DG.Column>
t is the current DG.DataFrame (injected by datagrok-exec). If you have a
DataFrame from elsewhere, replace t with that variable.
Formula DSL — quick reference
| Form | Meaning |
|---|
${ColumnName} | per-row scalar reference, exact case |
$[ColumnName] | whole-column reference (use inside aggregates) |
row | current row index |
+ - * / ^ | operators |
Round, RoundFloat, Log, Log10, Sqrt, Abs | math functions |
Avg($[col]), Sum($[col]), Min($[col]), Max($[col]), StDev($[col]) | aggregates over a whole column |
Max([${A}, ${B}]), Min([${A}, ${B}]) | per-row max / min across columns — the argument is an array |
Chem:getInchis(${molecule}), HeavyAtomCount(${molecule}) | only functions tagged vectorFunc: 'true' work here — see Which functions work in a formula |
"text" | string literal (double quotes) |
Both operator and function forms parse: ${pIC50} - ${cLogP} ≡ Sub(${pIC50}, ${cLogP}).
Full function catalog: help/transform/add-new-column.md.
Examples
// Heavy atom count (requires Chem package)
await t.columns.addNewCalculated('HAC', 'HeavyAtomCount(${molecule})', 'int');
// Log of activity
await t.columns.addNewCalculated('logIC50', 'Log10(${IC50})');
// Per-row maximum of two columns — note the array argument.
await t.columns.addNewCalculated('CS max', 'Max([${Chemical Space X}, ${Chemical Space Y}])');
Which functions work in a formula
A package function (Chem:foo, Admetica:bar, ...) can be used inside an
addNewCalculated formula only if it is tagged vectorFunc: 'true' in its
metadata. Everything else must be called imperatively via
grok.functions.call(...) in a separate datagrok-exec block.
Chem properties → use the chem catalog, not a formula
For molecular properties (MW, LogP, LogS, HBA, HBD, PSA, rotatable bonds,
stereo centers, molecule charge): use Chem:addChemPropertiesColumns (boolean
flags) or Chem:getProperties(molecules, selected?) (string list) — see
datagrok-chem-toolkit. Example:
await grok.functions.call('Chem:addChemPropertiesColumns', {
table: t, molecules: t.col('smiles'), MW: true,
});
What this skill does NOT do
- It does not filter, sort, or select rows — those are separate skills.
- It does not add viewers — use
grok.shell.addViewer(...) or a future viewer skill.
- It does not run server-side scripts — use
grok.functions.call(...) or the script's registered name.
