Article ID: 1139 - Last Modified: June 2, 2011
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.
Run the tautomerizer on your structure (test.mae)
$SCHRODINGER/utilities/tautomerizer -verb 2 test.mae test-out.mae > test.log
Extract the lines that contain the word "match" from the .log file:
grep match test.log
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:
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