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Re: Suggestion: add molecular weight calculation for individual compound [message #2463 is a reply to message #2462] Fri, 30 January 2026 20:02 Go to previous messageGo to previous message
nbehrnd is currently offline  nbehrnd
Messages: 241
Registered: June 2019
Senior Member
Hello Laurent

Contrasting to molecule editors like ACD ChemSketch, or Biovia Draw which monitor and continuously monitor and if necessary automatically update the display of the molecular weight of a structure, such a check and revision in DataWarrior has to be initiated manually, explicitly. Click with the right-hand button on the column's head to open a pull-down menu to select "Re-calculate". This causes DW to the reference field (here: the potentially updated structure) and populate the dependent field about the molecular weight with the newly calculated value if necessary. This is quite similar to the deployment of user defined columns (data -> add calculated values) which later equally cause this pull-down menu to feature a re-calculate of this very column (and if there multiple, an entry to re-calculate all columns at once, too).

The .gif attached illustrates this for the molecular weight of an empty structure, then of benzene, and naphthalene with DW 06.05.02 (published by September 2025).

Regards,
Norwid

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