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Phase Screening

Schrödinger extension for KNIME Workbench version by Schrödinger

Screens one or more pharmacophore hypotheses against one or more structure files or Phase databases.

Backend implementation



Column containing hypotheses
Select the column containing pharmacophore hypotheses
Screen structures in
Select the Screen source from three options: File, Input Structures or Phase Database
Column containing structures to screen
Select the column containing structures to be screened (either Maestro or SD type). Enabled only if "Input Structures" is selected.
File name
Browse to a structure file or Phase Database. Enabled only if File or Phase Database is selected.
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

Include log in output
Include Log column in output table. If output type is Sdf, Log column can't be added to output
On clicking "Settings" button, this node brings up the "Phase Ligand Screening" Python panel for configuration.
Parameter flow variables
Any valid option for this node can be specified through flow variables. Only String variables are accepted.
Flow variable prefix keyword: PhaseScreen
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.

Input Ports

Input Hypothesis
Structures to screen (in Maestro or Sdf Format)

Output Ports

Screening results (in Maestro or Sdf format


Stdout/error of Phase Screen
Stdout/error of Phase Screen

Best Friends (Incoming)

Best Friends (Outgoing)



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