This may fix #55 - all I did was get the snippet to work. I have not investigated if the result oemols/rdmols are valid. I could not find existing tests that compare directly against QCMols, so I used a modified version of the reproducing snippet to spot-check this:
Description
This may fix #55 - all I did was get the snippet to work. I have not investigated if the result oemols/rdmols are valid. I could not find existing tests that compare directly against QCMols, so I used a modified version of the reproducing snippet to spot-check this:
I skimmed the QCElemental/QCSChema chagelogs/histories but could not quickly discern where these changes might have taken place.