SDF Extractor

This node allows you to extract the different parts an SDF molecule is made up of - Ctab block, Molfile block and data properties - into columns. The properties will be extracted into different columns. In order to find out, which properties are present in the SDF structures, the node will by default scan the first 100 structures. If this is not enough to determine all properties and their types, you can enable a full scan of the input table.

Options

SDF column

The column containing the SDF molecules.

Extract properties

Select this, if you want to extract the data properties into different columns

Scan whole table

Scans the full input table instead of the first 100 rows in order to determine the properties and their types

Extract Molfile block

Select this, if you want to extract the Molfile block into a column

Molfile column name

The new column's name that contains the Molfile blocks afterwards

Extract Ctab block

Select this, if you want to extract the Ctab block into a column

Ctab column name

The new column's name that contains the Ctab blocks afterwards

Views

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Workflows

• CCDC Running GOLDKNIME Hub
• Evotec_StructureBasedVirtualScreening_CalibrationKNIME Hub
• Lean_SBVScalibration_forJCAMD_EmbedDataKNIME Hub
• Node Workbench nodesKNIME Hub
• Node Workbench nodesKNIME Hub
• Show all 8 workflows

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