ChemicalFormula.jl is a package for the simple representation of chemical compounds as formulas. The package aims to be a lightweight solution for handling various chemical formulas while providing general information and formatting capabilities. It is strongly inspired by the Python package ChemFormula.
The focus of ChemicalFormula.jl is on the parsing capabilities. These include the handling of Parantheses and coordinating molecules marked with "*". From these you can generate generate formatted strings (text, Unicode and LaTeX) in various styles.
In addition, ChemicalFormula.jl offers the calculation of formula weights and thus enables further stochiometric calculations. The atomic weights correspond to the specifications of the IUPAC Commission for Isotope abundances and atomic weights. The values are taken from https://iupac.qmul.ac.uk/AtWt/.
ChemicalFormula can be installed using the package manager. Enter the Pkg REPL mode by
typing ] in the REPL and run
pkg> add ChemicalFormula
julia> using ChemicalFormula
julia> water = Formula("H2O", "water")
Formula("H2O", Dict{Symbol, Int32}(:H => 2, :O => 1), 0, "water")
julia> formulaweight(water)
18.015 g mol⁻¹
julia> perfluorotrimesate = Formula("H3O6C6F3", -3)
Formula("H3O6C6F3", Dict{Symbol, Int32}(:F => 3, :H => 3, :O => 6, :C => 6), -3, nothing)
julia> unicode(perfluorotrimesate, "hill")
"C₆H₃F₃O₆³⁻"
julia> ischarged(perfluorotrimesate)
true
julia> cyanide = Formula("K₄Fe(CN)₆")
Formula("K₄Fe(CN)₆", Dict{Symbol, Int32}(:N => 6, :Fe => 1, :K => 4, :C => 6), 0, nothing)
julia> latex(cyanide, "sum")
"\\ce{N6FeK4C6}"
julia> ischarged(cyanide)
false
julia> uranyl = Formula("UO2F2*H2O")
Formula("UO2F2*H2O", Dict{Symbol, Int32}(:U => 1, :F => 2, :H => 2, :O => 3), 0, nothing)
julia> isradioactive(uranyl)
true
julia> Formula("HCO₃⁻", "carbonate")
Formula("HCO₃⁻", Dict{Symbol, Int32}(:H => 1, :O => 3, :C => 1), -1, "carbonate")