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Molecule representation should include charge and multiplicity #330
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actually will be fixed by #340 |
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Is your feature request related to a problem? Please describe.
Currently printing a molecule to a string does not include the charge or multiplicity information
Describe the solution you'd like
Instead of printing
Molecule(name="C", formula="C", hash="...")
printingMolecule(name="C+", formula="2^C+", hash="...")
would be preferred. Singlet multiplicity could be omitted from printoutDescribe alternatives you've considered
Include multiplicity and charge in the string representation.
Additional context
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