How to read in a multi-smiles files?

 

Is there a KNIME node available which corresponds to the SmilesMolSupplier function in RDKit?

I would like to read in a multi-smiles files and then use the RDKit nodes for further analysis. 

What I found was the "SDF Reader" and "Smiles Directory Reader" nodes from the Chemistry set but no option to readin a multi.smi file. Any suggestions will be highly appreciated. 

Cheers, 

Simone

The "Molecule to Indigo" node (from the Indigo community nodes) allows one to specify an arbitrary text column as the one containing the smiles string. So a simple text reader will suffice. From there you can convert back to any other molecule format (CDK, RDKit) by using the "Indigo to Molecule" node. 

The standard File Reader is also capable of reading smiles files. You just need to change the column type in the dialog from String to Smiles (right click on the column header in the preview).

Again following up withthe previous posts, you can just use a standard text reader like the File Reader. Besides the Indigo node mentioned, you can also use the Molecule TypeCast node also in Chemistry to convert the String column to a Smiles column, and then continue on with the RDKit nodes you're interested in using.

Simon.

Thanks a lot for the different solution suggestions. This was really useful!

Simone