This Node Is Deprecated — This node is kept for backwards-compatibility, but the usage in new workflows is no longer recommended. The documentation below might contain more information.

Produces multiple structures for each input structure, with different combinations of ionized states based on the ionizable groups present.

Backend implementation

ionizer is used to process the Maestro input and generate the Maestro output.


Column containing structure
Select column in the data input table containing the structures
Output Column Structure
Choose the output columns:

Input plus Output - The input columns are included in the output.

Output replaced within Input columns - The output columns are the same as the input, with the output structures replacing the input column selected

Output only - Only Output structures

Match Input
Ligprep generates a molecule (or list of molecules) for each input molecule. Since each Maestro type cell can either hold one or more CTs, this option determines whether each output cell includes the same number of cells as the input, with potentially multiple CTs (if selected) or one CT per cell (unselected). If the Match Input is not selected, and the output columns have input columns, then the matching input row data is duplicated for each output molecule.
Effective pH of active site
Effective pH of active site
pH Threshold
pH threshold
Max number of ionizations
Max num of ionizations
Max abs total charge
Max abs total charge

Input Ports

Input data table containing molecules in Maestro format

Output Ports

Molecules in Maestro format


Std output/error of Ionizer
Std output/error of Ionizer
Out output of Ionizer
Out output of Ionizer


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