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01_Chemistry_basics

Chemistry Interactive View Life Sciences Education

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This workflow demonstrates basic cheminformatics functionality within KNIME Analytics Platform: Reading and writing various chemistry data formats; canonalization of chemical structures; duplicate filtering; descriptor calculation; interactive filtering on multiple properties. Data sets were collected from ChEMBLdb. Each set corresponds to a publication in which lipophilicity was determined experimentally.

Used extensions & nodes

Created with KNIME Analytics Platform version 4.5.2
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    KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

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    KNIME Base nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.2

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    KNIME Excel Support Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.2

  • Go to item
    KNIME JavaScript Views Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.2

  • Go to item
    KNIME SVG Support Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

  • Go to item
    RDKit Nodes Feature Trusted extension

    NIBR

    Version 4.5.0

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