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Set MAE Properties

Schrödinger extension for KNIME Workbench version 20.3.139.202008121324 by Schrödinger

Add/set Maestro properties to a Maestro Cell. The input consists of a Maestro Cell along with columns that are set to properties within the Maestro Cell.

Options

Column containing input
Choose the input column
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

Properties Table
This table allows the user to set and add Maestro properties to an existing CT within KNIME. Maestro conventions for a property name is type_prefix/source_property-name, where type is one character ('s' for string, 'i' for integer, and 'r' for double precision), prefix/source is from where the property was created (e.g., 'm' for Maestro), and the property-name is the property name defined. This table allows users to set which input columns are set to which properties while upholding these conventions. The first and second columns list the names and types of the columns from the input table. The third and fourth columns show the prefix/source and property name of the new property. These columns are editable (the prefix/source is set by default, but can be edited). The fourth column determines whether a property is set for this particular input column. The fifth column shows the actual name of the property that is added to the CT which conforms to the Maestro convention. If this property already exists in the CT, then it gets replaced.
Set all properties to column names
Sets all properties listed in the table to its conventional prefix and property listed in columns 3 and 4. If a prefix is not found in the input column name, then the prefix is set to "user" and the property name is set to the column name. If this toggle is ON, the table will be disabled so that no editing is possible.
Set selected properties to column names
Sets the selected properties to its conventional prefix and property listed in columns 3 and 4. If a prefix is not found in the input column name, then the prefix is set to "user" and the property name is set to the column name.
Clear all properties
Clears all of the properties set in the table and resets the prefix/source to the default values.

Input Ports

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Molecules in Maestro format with property data in adjacent columns

Output Ports

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Molecule with added Properties

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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