CCDC CSD Similarity Search

This component performs a CSD similarity search on input structures, which can be in either MOL or MOL2 format.

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

A similarity threshold is specified, below which hits will not be returned (the default is 0.5).

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 structure column

The column containing the query structures, which can be in either MOL or MOL2 format.

Similarity threshold

The similarity threshold is the minimum similarity level for hits. It must be a number between zero and one.

Maximum hits per query

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

Maximum hits per structure

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

Nodes

• Integer Configuration2 ×
• Column Filter1 ×
• Column Selection Configuration1 ×
• Component Input1 ×
• Component Output1 ×
• Show all 9 nodes

Extensions

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

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