Luc Patiny, [Apr 27, 2017, 11:27 PM]:
The coupling constants should be sorted in a decerasing way. In publication we always display the larger constant first
If you simulate cyclohexane the result is wrong. It should just be a singulet. I think that when we get the coupling constants we should just remove the one that are between atoms that have the same diastereotopic ID (but I'm not sure it is correct ...).. There should be a comment in the code at this place because I'm not sure para-dissubstituted aromatic rings will still be simulated correctly (but currently the prediction are really wrong unfortunately (from spinus))
If we have a singulet the multiplicity is not displayed
After there is still the question about what we should display as annotations. I changed the table to clearly show the nbH and that it is 'signals'. But maybe we should get a kind of annotations from signals also. We can still check this later.
Luc Patiny, [Apr 27, 2017, 11:27 PM]: The coupling constants should be sorted in a decerasing way. In publication we always display the larger constant first
If you simulate cyclohexane the result is wrong. It should just be a singulet. I think that when we get the coupling constants we should just remove the one that are between atoms that have the same diastereotopic ID (but I'm not sure it is correct ...).. There should be a comment in the code at this place because I'm not sure para-dissubstituted aromatic rings will still be simulated correctly (but currently the prediction are really wrong unfortunately (from spinus))
If we have a singulet the multiplicity is not displayed
After there is still the question about what we should display as annotations. I changed the table to clearly show the nbH and that it is 'signals'. But maybe we should get a kind of annotations from signals also. We can still check this later.