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NodeNode / Manipulator

RDKit Molecule Highlighting

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Creates an SVG column showing a molecule with highlighted atoms and bonds based on information in the input table. A molecule column as well as column(s) with a list of the atom and/or bond indexes to be highlighted needs to be provided. The node lets the user define colors to be applied for the highlighting. If highlighting definitions overlap (e.g. atom indexes in definition 1 is 1,2,3 and in definition 2 is 3,4,5) the highlighting of the first definition will be applied (e.g to atom 3) with the color it defined.

Node details

Input ports
  1. Type: Table
    Table with RDKit Molecules and Atom/Bond List(s)
    Table with an RDKit Molecules and list(s) of atoms and/or bonds to be highlighted.
Output ports
  1. Type: Table
    Highlighted Molecules
    The input table with an additional column that shows the highlighted atoms and bonds in an SVG molecule graphic.

Extension

The RDKit Molecule Highlighting node is part of this extension:

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