Ionizer

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

Backend implementation

Options

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

Views

Std output/error of Ionizer

Std output/error of Ionizer

Out output of Ionizer

Out output of Ionizer

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