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Molecule Type Cast

StreamableKNIME Chemistry Base nodes version 4.3.0.v202011191214 by KNIME AG, Zurich, Switzerland

Node that converts all cells of a chosen string column into several one of several molecule types, such as Mol2, PDB, SDF, CML, HELM, SLN, Smiles, Smarts, or Rxn. This node does no syntactic or other validation of the structure itself.

This node will replace the column from the input table.

Options

Structure Column
Selects the input column containing the molecule strings.
Structure Type
Selects the molecule type of the strings.

Input Ports

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Table containing structure information as strings.

Output Ports

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Table with replaced column holding specific molecular type.

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install KNIME Base Chemistry Types & Nodes from the following update site:

KNIME 4.3

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

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Developers

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