Chemical Structures File Reader

Source

Use this node to read chemical structures 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 - mol, sdf, rdf; SMILES; Tripos mol2 files; pdb; xyz; etc. See http://www.chemaxon.com/marvin/help/formats/formats.html for an extensive list.

Output Ports

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