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SDF Reading

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Version1Latest, created on 
Dec 18, 2024 5:46 PM
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Handling SDF

A Structures Data File (SDF) can either contain just molecule data (first example) or additional information (second example).

Example 1: Loading SDF with just molecule data. For relative file paths, a KNIME URL is used. The URL for workflow relative file handling begins with knime://knime.workflow/

Example 2: Loading SDF with additional data. Investigate the source file with a text editor for details on how the additional data is handled. If one wants to extract this additional information, under the "File selection" tab, "Extract SDF blocks" has to be selected and in the "Property handling" tab the file has to be scanned for additional data fields.

If the additional data is undesired, under the "File selection" tab, only "Extract Mol Blocks" can be selected.

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Used extensions & nodes

Created with KNIME Analytics Platform version 5.3.0
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    KNIME Base Chemistry Types & NodesTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 5.3.0

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