Closed IAlibay closed 2 weeks ago
From @jthorton
"A general safeguard might be to have the check in gufe set the atom properties to be consistent with the molecule ones"
This would avoid cases where an rdkit molecule is passed without partial charge atom properties.
P.S. initially pinged the wrong person, apologies!
From @jthorton
"A general safeguard might be to have the check in gufe set the atom properties to be consistent with the molecule ones"
This would avoid cases where an rdkit molecule is passed without partial charge atom properties.
P.S. initially pinged the wrong person, apologies!