substructure filter with table as filter input

Hi there,

I am very new to KNIME and have a (probably) easy question.

I want to compare a set of reagents from a catalogue (sd file) with the set of reagents we have (sd file) and filter out the ones we have to avoid ordering things we already have. I tried the RDKit Molecule Substructure Filter but somehow it doesn't work out. I also need an exact match, so not only substructures. What is the easiest or best approach?

Thanks everyone for your help.

Cheers

Andre

Hi Andre,

The easiest approach would be to generate InChI strings for the molecules in both sets and to check for duplicate InChIs (you can do this using a reference row filter)

-greg

Hi Greg,

thank you very much. Just a quick question since I'm not very familiar with InChI... can they be ambiguous? I know from SMILES that 2 SMILES can be generated to describe the same structure for example in substituted ring systems.

Thank you

Best regards

Andre