Fragment molecules to sidechains

Groups Cheminformatics
1

Hi all,

I am new to knime so I apologise if this is trivial. I am looking to take a file with diverse molecules and fragment the molecules to find all of the sidechains (not linkers). Is there an easy way to do this?

Thanks,

Michael

2

You could use the ‘MMP Molecule Fragment’ node from Vernalis, with 1 cut:

Then the fragment ‘keys’ will be your side-chains

Steve

2 Likes
3

Hi Steve,

Thanks for the quick reply. That works nicely.

Cheers,

Michael

2 Likes