Difference between revisions of "--unique"
(--unique a new op)
Revision as of 14:33, 26 February 2010
[Introduced in OpenBabel version 2.3.0]
The --unique option is used to remove any chemically identical molecules during conversion:
babel infile.xxx outfile.yyy --unique [param]
The optional parameter param defines what is regarded as "chemically identical". It can be the name of any descriptor, although not many are likely to be useful. If param is omitted, the InChI descriptor is used. Other useful descriptors are 'cansmi' and 'cansmiNS' (canonical SMILES, with and without stereochemical information),'title' and truncated InChI,see below.
Note that if you want to use --unique without a parameter with babel, it needs to be last on the line. With the alternative commandline interface, obabel, it can be anywhere after the output file.
A message is output for each duplicate found:
============================== *** Open Babel Warning Removed methyl benzene - a duplicate of toluene (#1)
Clearly, this is more useful if each molecule has a title. The (#1) is the number of duplicates found so far.
If you wanted to identify duplicates but not output the unique molecules, you could use nulformat
babel infile.xxx -onul --unique
It is possible to relax the criterion by which molecules are regarded as "chemically identical" by using a truncated InChI specification as param. This takes advantage of the layered structure of InChI. So to remove duplicates, treating stereoisomers as the same molecule:
babel infile.xxx outfile.yyy --unique /nostereo
Truncated InChI specifications start with '/' and are case-sensitive. param can be a concatenation of these e.g. /nochg/noiso :
/formula formula only /connect formula and connectivity only /nostereo ignore E/Z and sp3 stereochemistry /nosp3 ignore sp3 stereochemistry /noEZ ignore E/Z stereoochemistry /nochg ignore charge and protonation /noiso ignore isotopes
The input molecules do not have to be in a single file. So to collect all the unique molecules from a set of mol files:
babel *.mol uniquemols.sdf --unique
If you want the unique molecules to remain in individual files:
babel *.mol U.mol -m --unique
On the GUI use the form:
babel *.mol U*.mol --unique
Either form is acceptable on the Windows command line.
The unique molecules will be in files with the original name prefixed by 'U'. Duplicate molecules will be in similar files but with zero length, which you will have to delete yourself.