IconAutoQSAR Predict0 ×

Schrödinger Nodes for Suite2018-1 version 0.0.1.7B27VcMf4_L7A58S5A8G55JS by Schrödinger

Choose structures to make predictions for and the model to apply. When the job finishes, the structures with the predicted values are incorporated into the project.

Backend implementation

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

Options

Column containing QSAR models
Select the column containing QSAR models
Column containing ligands to make predictions
Select the column containing ligands to make predictions
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 View and predict 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: AutoQSARPredict
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

QSAR models in qzip format
Ligands in Maestro or Sdf format

Output Ports

Ligands in Maestro or Sdf format

Views

Log output of AutoQSAR
Log output of AutoQSAR
StdOutErr of AutoQSAR
Std output/error of AutoQSAR

Workflows

Update Site

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

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