Molecule Type Cast – KNIME Community Hub

Node / Manipulator

Molecule Type Cast

Chemistry Translators Streamable

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.

Node details

Ports Options Views

Input ports

Type: Table

Input column

Table containing structure information as strings.

Output ports

Type: Table

Wrapped output

Table with replaced column holding specific molecular type.

Extension

The Molecule Type Cast node is part of this extension:

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