IconIonizer0 ×

Schrödinger Nodes for Suite2018-1 version 0.0.1.7B27VcMf4_L7A58S5A8G55JS by Schrödinger

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

Backend implementation

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

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

Input Ports

Input data table containing molecules in Maestro format

Output Ports

Molecules in Maestro format

Views

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

Update Site

To use this node in KNIME, install Schrödinger Nodes for Suite2018-1 from the following update site:

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