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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 4.4.1
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    KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.1

    KNIME profile image
    knime
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    KNIME Core Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 4.1.2, 4.1.3

    KNIME profile image
    knime
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    KNIME JavaScript Views Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.2

    KNIME profile image
    knime
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    KNIME SVG Support Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

    KNIME profile image
    knime
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    RDKit KNIME integration Trusted extension

    NIBR

    Version 4.0.1

    manuelschwarze
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