When using the tautomerizer facility within LigPrep, how can I tell if my structure has a pattern that is matched by the tautomerizer?

You need to generate more verbose output from the tautomerizer with -verb 2, and then extract the "match" lines from the log file.

1. Run the tautomerizer on your structure (test.mae)

   
   $SCHRODINGER/utilities/tautomerizer -verb 2 test.mae test-out.mae > test.log
   

2. Extract the lines that contain the word "match" from the .log file:

   
   grep match test.log
   
   

The output should like this:

INFO Final match list
INFO match list size 1
INFO match tautomer pattern: imidazole (856) tautomer: imidazole1 (0)
INFO match list 0
INFO match list size 9
INFO match list atoms:

Keywords: tautomer

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