This isn't a program you can run. The program is "mcl.py" which is included with PyDaylight and is installed in /usr/local/bin at MUG 2000. It should be on your path, so try out this example. First it creates an MCL script, then runs it against Daylight's mcl and PyDaylight's mcl.py. Finally, it compiles the code (the "-c" option) to show you what the PyDaylight code looks like. % cat > test.mcl Select database "wdi994@green". Create column of datatype "$SMI" named "SMILES". Create column of datatype "NAM" named "NAME". Create column of datatype SIMILARITY named "SIMILARITY". Create hitlist "hits". Print "Looking for compounds similar to c1ccccc1Br". Put structures at least 0.5 similar to "c1ccccc1Br" into hits. Remove missing NAME in hits. Print table of hits from row 1 to row 10 containing NAME SMILES SIMILARITY. % mcl -i test.mcl Looking for compounds similar to c1ccccc1Br =============================================================================== hits 1 to 10 of 41 in hitlist "hits", database "wdi994@green:thor:mug" ------------------------------------------------------------------------------- hit Name SMILES similar --- ------------------------ ------------------------ ------------------------ > 1 CHLORONAPHTHALENE-1 Clc1cccc2ccccc12 0.5135 2 ALPHA-NAPHTHOL Oc1cccc2ccccc12 0.5278 3 ANILINE Nc1ccccc1 0.5 4 ANTHRACENE c1ccc2cc3ccccc3cc2c1 0.5312 5 ANTHRANOL Oc1c2ccccc2cc3ccccc13 0.5278 6 BENZO(E)PYRENE c1ccc2c(c1)c3cccc4ccc5cc 0.5312 7 BETA-NAPHTHOL Oc1ccc2ccccc2c1 0.5278 8 2-ALDOQUIN Oc1ccc(O)cc1 0.5294 9 IODOBENZENE Ic1ccccc1 0.5 10 BROCRESOL Cc1c(Br)cc(Br)c(O)c1Br 0.5082 =============================================================================== % mcl.py -i test.mcl Looking for compounds similar to c1ccccc1Br =============================================================================== hits 1 to 10 of 41 in hitlist "hits", database wdi994@green ------------------------------------------------------------------------------- hit Name SMILES similar --- ------------------------ ------------------------ ------------------------ 1 CHLORONAPHTHALENE-1 Clc1cccc2ccccc12 0.5135 2 ALPHA-NAPHTHOL Oc1cccc2ccccc12 0.5278 3 ANILINE Nc1ccccc1 0.5 4 ANTHRACENE c1ccc2cc3ccccc3cc2c1 0.5312 5 ANTHRANOL Oc1c2ccccc2cc3ccccc13 0.5278 6 BENZO(E)PYRENE c1ccc2c(c1)c3cccc4ccc5cc 0.5312 7 BETA-NAPHTHOL Oc1ccc2ccccc2c1 0.5278 8 2-ALDOQUIN Oc1ccc(O)cc1 0.5294 9 IODOBENZENE Ic1ccccc1 0.5 10 BROCRESOL Cc1c(Br)cc(Br)c(O)c1Br 0.5082 =============================================================================== % mcl.py -i test.mcl -c #!/usr/local/bin/python # MCL script 'test.mcl' converted to PyDaylight import sys def main(argv): lineno = 0 [...] lineno = 1 ## Select database "wdi994@green". database_name = 'wdi994@green' database = Merlin.open_fullname(database_name) [...] lineno = 2 ## Create column of datatype "$SMI" named "SMILES". column = columns['SMILES'] = SMICOL lineno = 3 ## Create column of datatype "NAM" named "NAME". column = columns['NAME'] = database.column(database.get_datatype('NAM')[0]) lineno = 4 ## Create column of datatype SIMILARITY named "SIMILARITY". column = columns['SIMILARITY'] = SIMCOL [....]