Epik

Epik (version 7) is a complete redesign of Epik Classic—the classic pKa and protonation state prediction software—that leverages Schrödinger’s powerful machine learning platform for more accurate results across broader chemical space. In the Epik panel you can set up and run a job that predicts the pKa of the ionizable atoms in your structures, or generates structures with probable ionization and tautomerization states based on the predicted pKa values.

Backend implementation

Options

Column containing input

Select the column containing input 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

Settings...

On clicking "Settings" button, this node brings up the "Epik 7" python panel for configuration.

Parameter flow variables

Any valid option for this backend can be specified through flow variables. Only String variables are accepted.
Usage:
Flow variable prefix keyword: EpikX
Note: To specify an option as flow variable, the flow variable name should be like:
keyword-option_name for single-dash option
keyword--option_name for double-dash option

To add a new option with value, specify the option_name and the corresponding value through flow variable.

To add a new option without value, specify the option_name and the value as _on_ through flow variable.

To override an existing option's value in the command line, just specify the option_name and the new value through the flow variable.

To remove an existing option without a value, specify the option_name and the value as _off_ through the flow variable.

To remove an existing option with a value, specify the option_name and the value as _rm_ through the flow variable.

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