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SDF Reader

DeprecatedKNIME Chemistry Base nodes version 4.3.0.v202011191214 by KNIME AG, Zurich, Switzerland

This node reads an SDF file and creates several columns with each molecule in a new row. You can select which parts of the molecule should be extracted into columns in the output table.

Options

Filename
The path to the input file, may also be an URL to a remote source.
Use molecule name as row ID
Instead of generating row IDs, the molecule's names are taken as row IDs. You have to make sure, that the names are unique, otherwise the node will fail.
Extract molecule name
If selected, the molecules' names are put into a column called 'Molecule name' in the output table. This option can be used together with the previous one.
Extract SDF blocks
If the complete molecule, starting from the title up to the magic $$$$ should be extracted into a column, select this check box.
Extract Mol blocks
If you are interested in the molecules' Mol blocks (i.e. without the properties) you can select this option in order to extract a column containing the Mol blocks.
Extract Ctab blocks
If you are interested in the molecules' Ctab blocks (i.e. without the header and properties) you can select this option in order to extract a column containing the Ctab blocks.
Extract counts
If you are interested in the molecules' atom and bond counts as they are stored inside the Ctab block you can select this option in order to extract two column containing the atom and bond counts.
Properties
If you want to extract the properties inside the SDF file into separate columns, you first have to scan the file for the properties. If you have a big file and know, that all molecules contain the same properties, you may stop scanning before the whole file has been analyzed. The table will show all found properties together with their suspected type. You may then select, which properties you want to extract. It is possible to change the properties' types, but you should only change to a more general type (Integer -> Double -> String), otherwise errors will very likely occur.

Output Ports

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Table with the read molecules
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Table with illegal SDF records

Best Friends (Incoming)

Installation

To use this node in KNIME, install KNIME Base Chemistry Types & Nodes from the following update site:

KNIME 4.3

A zipped version of the software site can be downloaded here.

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Developers

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