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.

Input ports

1. Type: Table
   The input table must include a column contain suitable substructure queries in MOL format.

Output ports

1. Type: Table
   The output table includes a diagram with the matched substructure highlighted and a list of the matched atoms.