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Port IQmol to OpenBabel 3 #55

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Tentative port of IQmol to OpenBabel 3 branch.
Fixes #54

The port consists mostly of adding missing includes, and porting the handling of elements https://open-babel.readthedocs.io/en/latest/UseTheLibrary/migration.html

The only problem is that since the implicit valence functions appear to have been removed, a few lines in MoleculeLayer need attention. @nutjunkie

…ave been removed; so a few lines in MoleculeLayer need attention.
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Using Openbabel3
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