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Conformer Cluster

Schrödinger extension for KNIME Workbench version 20.3.139.202008121324 by Schrödinger

Conformer Cluster

Backend implementation

$SCHRODINGER/run conformer_cluster.py

Options

Column containing input structures
Select column in the input data table containing the structures
Output Column Structure
Choose the output columns:

Output only - Only Output structures
Note"Input plus Output" and "Output replaces Input" are not applicable for this node

Settings
Opens the Conformer Cluster python panel for configuration.
Save RMSD Matrix
Save the RMSD matrix calculated in Conformer Cluster python panel
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: ConformerCluster
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 the flow variable.

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

To override an existing option's value, 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.
Note: This node adds a new parameter flow variable 'backend' so that downstream node can access the backend used by this node.

Input Ports

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Molecules in Maestro format

Output Ports

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Clusters in Maestro format

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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