flow variable addition request to Substructure matcher node.

Dmitry,

Could you please add the 'Query molecule column' as a flow variable in the 'Substructure matcher' node in the next update? I'd like to use that node in a loop and run multiple queries against a list of structures.

Thanks,

(the other) Simon

absolutely essential feature!

I agree, thats a really important feature to add.

Simon.

Hi All,

I am just wondering whether the functionality you want is already fairly easy to achieve with the current node (however, I may have misunderstood..?)

I have attached a simple example that takes an input list of molecules, and passes these into the Substructure Matcher node top port.  It also passes the same list into the bottom port, but via a Chunk Loop Start node.  The loop end node is then placed on the output of the Substructure Matcher node.

In this simple example, the full list of molecules is searched using each molecule as a substructure in turn.  The output matches are aggregated at the end.

Is this what is wanted (but more normally, of course, with a different source of query mols)?

 

Kind regards

James

Perfect. Now I know what the Chunk Loop Start nodes is useful for.

My reason for asking for the additional flow variable was to make it easier to substitute the Indigo nodes into existing workflows built around RDKit, etc.

I was looking for better interface uniformity, but this worked too!

Thanks James,

(the other) Simon

2all: The "Query molecule column" flow variable is there, under the name "colName2". But as far as I understand, you actually need to read the SMARTS expression from variable, rather than to read the name of the column from variable.

My feeling is that the "Variable to TableRow" node would do the trick. Or Chunk Loop Start, if you want to iterate over a table. Thanks to James for the pointer.

Best regards,

Dmitry