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01_R-Group_Decomposition

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This is an exercise workflow to perform R-Group Decomposition. To complete the workflow follow the instructions in the annotations. 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. Create a component to visualize the results of the R-group decomposition.

Used extensions & nodes

Created with KNIME Analytics Platform version 4.1.2
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    KNIME Core Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.2

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    KNIME JavaScript Views Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.2

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    KNIME Quick Forms Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.2

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    KNIME SVG Support Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.0

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    RDKit KNIME integration Trusted extension

    NIBR

    Version 4.0.1

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