import model about espsim HOT 2 CLOSED

Hi @gpwood Yes that's fine (that's what the sentence in brackets was supposed to imply). There are unfortunately three molecules for which the ML prediction fails, so it defaults to Gasteiger charges.

The failure is due to the way the ML model is implemented (taking as input SMILES not molecules). For three molecules saving them to SMILES and reloading the molecule doesn't reproduce the initial molecule. At some point I want to change the ML model to take molecules instead of SMILES as input, because that would alleviate this problem, as well as make the code faster since the atoms don't need to be reordered. I haven't come around to it yet, though.

On a side note: If you want to try ML charges on your own molecules, always make sure to use explicit hydrogens, otherwise the ML model will fail, too (I should probably introduce a better warning then).

from espsim.

Closing this since I believe it was solved (if not, feel free to reopen!)

from espsim.