Chemical Reactions File Reader

Source

Use this node to read chemical reactions stored on your hard drive. Different file formats are supported. These include, but are not limited to, Chemical Markup Language (CML) files; a number of Symyx (former MDL) formats - rxn, rdf; SMILES/SMIRKS; etc. See http://www.chemaxon.com/marvin/help/formats/formats.html for an extensive list.

Output Ports

  1. Type: Data
    The read chemical reactions are output here. A column containing Chemaxon RxnMolecule objects is always present. Depending on the configuration, a number of other columns - representing the read reactions in another string-based format or containing properties read from the input file - may be present as well.
  2. Type: Data
    The chemical reactions that failed to read are output here.

Extension

This node is part of the extension

Erlwood Knime Open Source Cheminformatics

v4.0.0

Short Link

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