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KNIME-Maestro Connector

SchrodingerFreeNodes version 4.1.11.201802140058 by Schrodinger

This node can connect to Maestro (either started automatically or to a running instance) and can exchange structures.

Options

Column containing input
Column in the input data table containing molecules in Maestro, CMS, Sdf or Mol2 format
If input is CMS, then this node will support only one row as of now.
Output Column Structure
Choose the output columns:

Input plus Output - The input columns are included in the output.

Output replaces Input - The output columns are the same as the input, with the output structures replacing the input column selected

Output only - Only Output structures

Select a mode
Select one of the modes from the drop down list. Default is "All entries"

Existing Maestro Session - In this mode, the node can connect to an existing Maestro session where the Maestro side server is already running. This server can be started by opening "Establish Structure Exchange with KNIME..." and clicking on "Start".

For all other modes below, Maestro will be started automatically by this node followed by starting the server too.

All entries - Sends all the Project Table entries back to KNIME

Selected entries - Sends only the selected Project Table entries back to KNIME

Atom selection (as List) - Sends the atom selection in workspace as a list to KNIME

Atom selection (as Names) - Sends the atom selection in workspace as names to KNIME

Atom selection (as ASL) - Sends the atom selection in workspace as ASL to KNIME

Atom selection (as SMARTS) - Sends the atom selection in workspace as SMARTS to KNIME

Residue selection (as List) - Sends the residue selection in workspace as a List to KNIME

Residue selection (as ASL) - Sends the residue selection in workspace as ASL to KNIME

Node Identifier
An unique name that identifies the node. Applicable only for "Existing Maestro Session" mode.
Maestro Port
The port number in which the server has started in Maestro. Applicable only for "Existing Maestro Session" mode. It can be got from the Maestro panel "Establish Structure Exchange with KNIME...", under "Status" section, once the server is started.
The location of this panel is as below:
Classic Maestro: Workflows -> "Establish Structure Exchange with KNIME..."
Maestro 11 : TASKS toolbutton -> Browse -> Workspace and Project Table Operations -> KNIME -> "Establish Structure Exchange with KNIME..."
Command script
Maestro commands in this section will be executed after the input structures are imported in Maestro.

Input Ports

Input data in Maestro, Sdf or Mol2 format

Output Ports

Output data in Maestro, Sdf, Mol2, SMARTS or String format

Views

Std output/error
Std output/error

Workflows

Update Site

To use this node in KNIME, install SchrodingerFreeNodes from the following update site:

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