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02a_R-Group_Decomposition Bonus material

RDKit R-Group Decomposition (RGD) Chemoinformatics Maximum Common Substructure (MCS) Sketcher
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This workflow demonstrates how to perform R-Group Decomposition using the RDKit community extension and the enumeration of the library using the Python and the RDKit integrations. The workflow has several steps I. Compute MCS. II. Perform R-Group Decomposition. III. Find how many molecules with each combination of the two selected R-groups are in the dataset. IV. Visualize the results of the R-group decomposition.

Used extensions & nodes

Created with KNIME Analytics Platform version 4.5.1
  • KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 4.3.0, 4.5.0

    knime
  • KNIME Base nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 4.3.1, 4.5.1

    knime
  • KNIME JavaScript Views Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.1

    knime
  • KNIME Javasnippet Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 4.3.0, 4.5.0

    knime
  • KNIME Python Integration Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.1

    knime
  • KNIME Quick Forms Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 4.3.1, 4.5.0

    knime
  • KNIME SVG Support Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

    knime
  • RDKit KNIME integration Trusted extension

    NIBR

    Versions 4.0.1, 4.5.0

    manuelschwarze
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