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Unique Title Check

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

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

Output Ports

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

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Installation

To use this node in KNIME, install the extension Schrödinger Extensions for KNIME from the below update site following our NodePit Product and Node Installation Guide:

v5.2

A zipped version of the software site can be downloaded here.

Plugin provider: Schrödinger

Plugin version: 24.3.138.v202407300410

On NodePit since: 2023-12-06

Last update: 2024-12-18

KNIME versions: v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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