Two Component Reaction Node: Reactants 2 column name choices the same as those of Reactants 1

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1

Hi,

I experience the problem that the column names which I can pick for Reactant 1 are replicated to the Reactant 2 pull down menu, regardless of what I connect to input port 2. This allows basically to only use the same input table at input port 1 and 2. Or as a work around, one has to rename the column for Reactant 2 in the second input table.

Has anyone experienced the same?

Fabian 

2

Fabian,

I'm not sure I understand the question. Can you please attach a workflow showing the problem?

I am able to attach two different tables with different molecule column names without problems.

-greg

3

I also have this problem, and have been meaning to post for several weeks!

Steve

4

You are right, both boxes show the contents of the first input table. It is fixed in the next nightly build.

5

Thanks. Will do an update tomorrow, test and report. 

6

Works with latest nightly build. Thanks.

7

Hi Greg,

workflow is attached. Workflow data should be included. I use the reactions defined by Hartenfeller et. al. which should be already in reaction SMARTS format. However, I couln't get them to work directly thus I am converting them to RXN using the ChemAxon MolConverter.

I am using KNIME 2.5 with latest nightly build of community nodes.

Fabian

8

I also just tried this update.  I do now find the correct columns in the node dialogue, but I get the following error after configuring the node (with a reaction SMARTS):

reaction should have exactly one reactant. It has: 2

Is this a bug in the node, or am I misunderstanding?

Thanks

Steve

9

Steve,

I get the same message using reaction SMARTS. Thus I converted the reaction SMARTS into RXN format using the free ChemAxon MolConverter. The RXN column can then be connected to the third input port of the Two Component Reaction node.  Use a row filter to keep only the RXN you are interested in.

My attached workflow above has all the above steps in it. 

10

-duplicate post-

11

Hi Steve,

Can you please attach a sample workflow that demonstrates the problem and tell me which operating system you are using?

This will help with the debugging,

-greg

12

Ah, I just found the problem.

It will be fixed in tomorrow's nightly build.

-greg

13

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