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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="...") printing Molecule(name="C+", formula="2^C+", hash="...") would be preferred. Singlet multiplicity could be omitted from printout
Describe alternatives you've considered
Include multiplicity and charge in the string representation.
Additional context
The text was updated successfully, but these errors were encountered:
loriab
added a commit
to loriab/QCElemental
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this issue
Jun 19, 2024
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
The text was updated successfully, but these errors were encountered: