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Unique Title Check

Schrödinger extension for KNIME Workbench version 20.4.144.202011111133 by Schrödinger

Ensures that all molecule titles are unique within the selected column. The node modifies non-unique titles by adding a default suffix '(n)', where n is the number of previous molecules with the same title. This can be overridden by specifying a suffix.

Options

Column containing input
Select target molecule column in the data input table to be checked for title uniqueness
Column containing titles for smiles
For Smiles input molecules, choose the column that has the molecules' titles.
Use specified suffix
The user-specified suffix is added to each molecule with a non-unique title. This suffix will be added repeatedly to the end of a non-unique title found in more than two molecules.

Input Ports

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The input needs at least one molecule (SD, MOL2, or Maestro format). If Smiles, then the title column must be selected.

Output Ports

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The output is the same as the input except duplicate molecule titles have been modified.

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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