This PR adds some details to make installation easier, fix some import name mismatches, adds some checks so failures are more informative, and removes the need for openbabel for adding hs, as the molecule is already known.
Minor fixes, but i wondered they could be of use to someone
This PR adds some details to make installation easier, fix some import name mismatches, adds some checks so failures are more informative, and removes the need for openbabel for adding hs, as the molecule is already known.
Minor fixes, but i wondered they could be of use to someone