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.


prompt> MolGrep -p 'c1ccccc1' -c dbase.oeb.gz
prompt> MolGrep -r -p 'c1ccccc1' -i dbase.oeb.gz -o output.oeb.gz


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See also