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Uncommon Molecule Filter

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VersionV1.2.0 Created on  Jun 5, 2025 3:43 PM
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This component filters out 'uncommon' molecules using a series of three filters:

1. Exclude molecules containing elements other than H, C, N, O, P, S, F, Cl, Br, and I.
2. Remove molecules that contain macrocycles (rings with 8 or more atoms).
3. Discard large molecules, with a default molecular weight greater than 900 Da.

The component provides an WebPortal page/Interactive View that allows users to adjust the filters and view the currently excluded molecules in a table.

Component details

Input ports
  1. Type: Table
    Molecule structures
    Molecule structures
Output ports
  1. Type: Table
    Selected molecules
    Selected molecules.
  2. Type: Table
    Filtered out molecules
    Molecules filtered out due to one of the set filters.

Used extensions & nodes

Created with KNIME Analytics Platform version 5.2.6
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    KNIME Base nodesTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 5.2.6

    knime
  • Go to item
    KNIME JavaScript ViewsTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 5.2.1

    knime
  • Go to item
    KNIME Quick FormsTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 5.2.6

    knime
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    KNIME SVG SupportTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 5.2.0

    knime
  • Go to item
    KNIME ViewsTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 5.2.6

    knime
  • Go to item
    RDKit Nodes FeatureTrusted extension

    Novartis

    Version 4.12.0

    manuelschwarze

This component does not have nodes, extensions, nested components and related workflows

Legal

By using or downloading the component, you agree to our terms and conditions.

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