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Substructure search dashboard

Life ScienceCheminformaticsWebportal
alice_krebs profile image
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Feb 7, 2015 5:13 AM
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This workflow demonstrates how to do substructure search on a sqlite data base. The input substructure can be given in SMILES and then modified in the sketcher, or directly be drawn in the sketcher. The molecules matching the substructure are shown in an interactive view with the substructure highlighted. Several slider filter widgets allow further filtering of molecules. The resulting molecules can be downloaded as Excel file.

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Used extensions & nodes

Created with KNIME Analytics Platform version 4.3.2
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    KNIME Base nodesTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.2

    knime
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    KNIME DatabaseTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.2

    knime
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    KNIME Excel SupportTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.2

    knime
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    KNIME JavaScript ViewsTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.2

    knime
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    KNIME JavasnippetTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

    knime
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    KNIME Quick FormsTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.2

    knime
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    KNIME SVG SupportTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

    knime
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    RDKit KNIME integrationTrusted extension

    NIBR

    Version 4.2.0

    manuelschwarze
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    Schrödinger Extensions for KNIMETrusted extension

    Schrödinger

    Version 21.1.135

    schroedinger

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