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Bioisostere Replacement

Schrödinger Nodes for Suite2018-1 version 0.0.1.7B27VcMf4_L7A58S5A8G55JS by Schrödinger

Replace functional groups on a set of ligands with the corresponding bioisosteres, generating all single replacements.
Note: In case of no replacements, the input is passed to the output

Backend implementation

$SCHRODINGER/run apply_transformations.py

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 "Bioisostere Replacement" Python panel for configuration.
Parameter flow variables
Any valid option for this node can be specified through flow variables. Only String variables are accepted.
Usage:
Flow variable prefix keyword: Bioisostere
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 in Maestro format

Output Ports

Output in Maestro format

Views

Log output of Bioisostere
Log output of Bioisostere

Update Site

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

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