Knowledge Base

Article ID: 1139 - Last Modified:

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

Back to Search Results

Was this information helpful?

What can we do to improve this information?


To ask a question or get help, please submit a support ticket or email us at help@schrodinger.com.
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles