Substructure Match query structure columns append

Hi Dmitry,

Here's an issue that I am facing.

The table that contains the query substructures has some other important columns.

When any of the structures in this query table match a structure in a 2nd table, I need the other important columns in the query table to be retained.

Since no column, not even the original query is retained in a substructure match node result, one has to go thru r-group and other nodes to get the original substructures and corresponding columns back. In many cases the nomenclature of r-groups and attachment points makes retrieving this very difficult. In my case the queries were input from a column of the matched pair nodes from erl wood.

In line with suggestions earlier, it would indeed be very useful that whenever a match is found the query table info is also retained along with the hit table info. There could be a choice box prompting the user for the same. At the very least the original structure query.

 

Thanks.

Hello InsilicoConsulting,

The latest Substructre Matcher node form the nightly build release has an option to append query row ID. You can join queries table by this column user Joiner KNIME node. 

But note that if there are multiple number of queries, then row IDs are comma-separated, and you cannot use such approach directly. I don't know how the problem should be solved in case of mutiple number of queries.

Best regards,
 Mikhail