The 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:
jcunique [options] [files...] jcunique [options] DB:[table name] jcunique [options] [smiles1 smiles2 ... smiles(n)] or jcunique [options] [files...] DB:[table name]
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).
-f format output format (default: smiles). -o file write output to file. Unless it specified, standard output is used.
Filters duplicates among SMILES defined molecules, and sends the unique molecules to the standard output in SMILES format:
jcunique "CCC" "CCCC" "CCC=C" "CCC" "CCCCC" "CCCC"
CCC CCCC CCC=C CCCCC
Filters duplicate molecules of different mrv files, and writes the result to the standard output in SMILES format:
jcunique test1.mrv test2.mrv test3.mrv test4.mrv
Filters duplicate molecules in a database table, and writes the result into a file:
jcunique DB:demo1 -f sdf -o output.sdf
Filters duplicate molecules of different input types; the output format is sdf, and displays the result in MarvinView:
jcunique "CC(O)=O" DB:demo1 test1.mrv -f sdf |mview -