jcunique utility is a command-line tool of JChem chemical structure filtering. It performs duplicate filtering on all the specified input molecules. These molecules can be specified as standard inputs, filenames, SMARTS/SMILES strings, or database tables. The
jcunique utility supports a number of different molecular file formats, and manages multiple input sources. The output of a
jcunique run is the union of unique molecules.
Note : If you need to perform chemical structure search, use our jcsearch utility.
The program should be invoked in one of the following forms:
With no file, or when file is -, it reads the standard input. When DB is specified, filtering is done in the database table, using connection information saved by other JChem programs (e.g., jcman).
Filters duplicates among SMILES defined molecules, and sends the unique molecules to the standard output in SMILES format:
Filters duplicate molecules of different
mrv files, and writes the result to the standard output in SMILES format:
Filters duplicate molecules in a database table, and writes the result into a file:
Filters duplicate molecules of different input types; the output format is sdf, and displays the result in MarvinView: