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Group MAE

Schrödinger extension for KNIME Workbench version 20.3.139.202008121324 by Schrödinger

This node allows a column of Maestro, Sequence, or Alignment type to be "collapsed" or grouped by another column. It takes two columns, the group input column and the collapsed node. It outputs the group name (which is the value in the first column) and the collapsed column. A cell is collapsed only if the value in the group name column is the same in subsequent rows.

Options

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

Note: If specified, the input is populated into the output from the first input row of the related grouped key.

Column containing group input
Column in the input data table that will be grouped (can be an Integer or String column)
Sort by group input
If checked, then all input rows are sorted before they are grouped. This means that all rows with the same values will be grouped into one row. Otherwise, only rows that are subsequent and have the same value will be grouped into one row.
Column containing column input to be collapsed
Column in the input data table containing molecules in Maestro format that are collapsed.
Add group properties
Adds the following two properties to each CT in the output:
'i_knime_cell_molecule_index' - Item index within the group to each CT in the collapsed column. Index that counts the number of CT's in each cell (starting with 1 in each cell)
'i_knime_group_size' - Group size. This is the number of items in each collapsed cell

Input Ports

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Any data columns, one of which needs to have a Maestro, Sequence, or Alignment column type.

Output Ports

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Two columns, group name (which can be either a string or integer) and the collapsed column (Maestro, Sequence or Alignment column type)

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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