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.

Input ports

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

Output ports

1. Type: Table
   CSD hit records
   CSD records that match the query.