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FermiQC / Molecules.jl

Library that handles atom structures as XYZ files and properties derived from it.
MIT License
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Chemical formula #9

Open gustavojra opened 3 years ago

gustavojra commented 3 years ago

A function that takes an array of atoms and return a string representation of the molecule is desired for printing purposes!

julia> chemical_formula(atoms)
H2O

Note: there are symbols for lower case numbers. See BasisFunction