Water Component isn't Named

[jaclark5]

I'm putting together a workflow with MNSol where sometime water is used as a solvent and sometimes not. Water is a special case that is handled in Pontibus so that water specific force fields can be applied, i.e. OPC3.

I need a way of identifying if a solute or solvent component is water to know if I should skip the validation step checking for partial charges. Because water is not named, my options are:

1. Assume an unnamed Component is water (dangerous but valid for my workflow)
2. Recreate the Component and add a name (current strategy)

#182 would resolve this predicament cleanly, but until then Option 2 provides a workable solution that isn't the most aesthetically pleasing.

[IAlibay]

I need a way of identifying if a solute or solvent component is water

@jaclark5 Why not just use the smiles here? That would always be the real ground truth.

[jaclark5]

@jaclark5 Why not just use the smiles here? That would always be the real ground truth.

You're right that it would work for water really easily. I can do that. More broadly, if the structures are all from the same source with the same mapping I agree SMILES would work, which is true in our case. As a general rule I end up needing to perform isomorphic tests to be sure.

[IAlibay]

Would be worth testing the smiles and if there's no bugs there - I'm not sure we've tested how robust it is (we probably should have used inchi)

Edit: I may have misread your last comment not sure.