003 MG [Mg+2] No
This would not be possible to validate with Xavier's validation script as the line is incomplete. We have two options here: 1. we don't include any irrelevant ligands in the SMILES file and remove the Relevant column entirely. (And maybe add these to the free text instead, as discussed) 2. Add another value for Task, like keep it as PA in this example, since I assume the magnesium could/may affect the affinity calculation for the complex. To discuss...