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AutoQSAR Build Model

Schrödinger extension for KNIME Workbench version 20.3.139.202008121324 by Schrödinger

Generate QSAR models for a chosen property of a set of compounds, and apply the QSAR model to other compounds. Descriptor data and fingerprints are automatically generated. Multiple QSAR models are generated with different methods, the models are ranked, and the best models are returned.

Backend implementation

$SCHRODINGER/utilities/autoqsar
autoqsar_gui.py is used to configure this node

Options

Column containing input ligands
Select the column containing the ligands
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 "AutoQSAR" Python panel in Build mode 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: AutoQSARBuild
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

Icon
Ligands in Maestro or Sdf format

Output Ports

Icon
QSAR model in qzip format

Views

Log output of AutoQSAR
Log output of AutoQSAR

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:

KNIME 4.2
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Developers

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