Duplications while inserting the same set of molecules

Hello,

 

I am using the Jchem Web service to import structure to a table of type 4 (QueryStructures). This table is intended to be used for superstructure search.

I noticed that when I enter the same set of structure files more than once, the corresponding molecules are still added, which leads to duplicates. However, the duplicate filtering (but not the tautomer duplicate filtering) was set to true.

I am a bit concerned about this. moreover, I have tried this test a few times, and the outcome was not always the same. Sometimes, it would recognize that the first compounds is already in. However, it would duplicate the others. Sometimes, it would recognize that all the molecules were already in and would not duplicate them.

I am wondering if there is any kind of indexing, caching, or other type of operations that happen in the backend so as to cause this.

 

Because the problem does not seem to be file/structure specific, I did not attach a list of structures here.

 

Thanks for your consideration.

 

Mr Yan

Hi, duplicate filtering can be set on two places: during table creation and during import. The combination of the two configuration determine the behavior. Does the two tables have the same settings? (I think we relay on the table settings, but I will check the code).