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From: Gerrit M. <ger...@tu...> - 2019-07-11 11:12:29
|
Hi, I am working with the commando line tool of the Tautomer application to generate all possible tautomers (1-3 Proton Shifts) and get the ranking. I’ve used a SDF file as Input and Output. The input file contained 1680 molecules and it led to a new file, that contains now 3360 entries. The first 1680 entries contain an entry for the rank and in all all cases the entry is “Original structure”. Does it mean that the input structure is the most stable one? It seems kind of suspicious, that all input strcutures are the most stable one. Is there a way to get the specific energy values, which the algorithm uses? Thanks in advance and best regards, Gerrit |