Converting a text file of SMILES to RDKit format.

Hello,

I have just started using KNIME today!

I have found a Smiles Directory Reader that reads individual Smiles files so that they can be converted into RDKit. However this requires each Smiles string to be stored as separate .smi files in a specified folder.

I would like to convert to RDKit a single text file that contains multiple Smiles (one per line). Is this possible?

Thanks and regards,

Tim Ritchie.

 

Load in using whatever reader you like, csv reader, xls reader etc.

then use molecule typecast node to convert the column type to smokes.

now you can use the Rdkit nodes. 

Simon.

If you use the File Reader node, you can even change the column type to SMILES in the node configuration directly, without needing the type cast node

Steve

Thanks for the tips!

I was able to configure the File Reader node so that the RDKit took the file of SMILES.

Regards, Tim.