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Structure standardisation for molecules

Cheminformatics Standardisation Structure standardisation Chemistry

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This workflow uses RDKit to standardise the input structures. The user can use SDF or SMILES structures and standardise them with various options. Please note that the workflow requires python > = 3.6 with the RDKit and pandas package. For more information and support pelase also look at our github repository. SUPPORT AND FEEDBACK: GitHub Repository https://github.com/PharminfoVienna/Chemical-Structure-Standardisation

Used extensions & nodes

Created with KNIME Analytics Platform version 4.0.2 Note: Not all extensions may be displayed.
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    KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.0.0

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    KNIME Core Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.0.2

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    KNIME Python Integration Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.0.0

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    RDKit KNIME integration Trusted extension

    NIBR

    Version 3.8.0

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    Vernalis KNIME Nodes Trusted extension

    Vernalis Research Ltd, Cambridge, UK

    Version 1.24.4

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