Perform substructure searches¶
A program that searches a molecule file using a SMARTS pattern. Flags
include: -c, count the number of matches, -o, output the
matches to a file, -p, the SMARTS pattern to use, -r, do the
reverse search i.e. all molecules that don’t match the
SMARTS.
Example¶
prompt> MolGrep -p 'c1ccccc1' -c dbase.oeb.gz
prompt> MolGrep -r -p 'c1ccccc1' -i dbase.oeb.gz -o output.oeb.gz
Code¶
Download code
See also
OESubSearch class
OESubSearch.SingleMatchmethodOEPrepareSearchfunction