CCDC CSD Substructure Search

This component performs a CSD substructure search on input structures, which must be in MOL format. The matched substructure is higlighted in the output Diagram, and a list of the matched atoms returned.

Note that the full range of query features supported by the MOL format are not yet supported. Thus, query features like atom lists should not be used.


The column containing the queries is specified using the 'Query substructure column' dropdown.

The number of hits returned per query may be limited using the 'Maximum hits per query' option (default 100). This is useful as it stops searches for overly-general queries taking a very long time.

By default, only one hit per database entry is returned. As CSD structures may contain multiple components, multiple hits per structure can occur. This is not usually helpful, which is why the default is to supress this behaviour. However, it may be changed if required using the 'Maximum hits per structure' option.

Options

Query substructure column

The column containing the query substructures, which must be in MOL format.

Maximum hits per query

The maximum number of structures which may be returned for a given substructure.

Maximum hits per structure

The maximum number of hits which may be returned for a given substructure. This can be greater than one if the query substructure appears more than once in a molecule and/or if there are multiple molecules in the unit cell.

Nodes

• Integer Configuration2 ×
• Column Filter1 ×
• Column Selection Configuration1 ×
• Component Input1 ×
• Component Output1 ×
• Molecule Type Cast1 ×
• Python Script (1⇒1)1 ×
• String To SVG1 ×

Extensions

• FeatureKNIME Base Chemistry Types & Nodes
• FeatureKNIME Base nodes
• FeatureKNIME Python 2 Integration (legacy)
• FeatureKNIME Quick Forms
• FeatureKNIME SVG Support

Links

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