User 81a38f9467
31-03-2011 19:16:00
When I use the Tautomerize function in Standardizer 5.4.1.0, in some cases valence information is introduced. (The same problem occurs with the canonical tautomer generation in MarvinSketch 5.4.1.1.)
In the example shown, the (v2) is added to the canonical tautomer structure, but only if the structure is changed. This is a problem because [1] I don't want the valence information to be displayed; [2] It didn't work this way in previous versions of the standardizer and [3] Duplicate filtering treats compounds that only differ by the presence/absence of the valence information as different, thus failing to find some duplicates.
While it is easy to remove the unwanted valence information using a transformation (as discussed here: http://www.chemaxon.com/forum/ftopic6166.html ) it would be much better not to have the valence information introduced during tautomerization.