Haskell library containing isotopic masses and relative abundances for elements from Hydrogen to Bismuth and Thorium and Uranium (excluding Technetium and promethium), i.e., all elements with naturally-occurring isotopes.
License: GNU General Public License v3.0
Currently, renderMolecularFormula does not produce molecular formulae strings with the right formatting. For example, the molecular formula for methane is represented as "H4C" rather than "CH4".
For example, say I define a type X and define ToElementalComposition and ToCondensedFormula instances. toElementalFormula should be the same as toCondensedFormula . toElementalComposition.
@Michaelt293 we are taking isotope out of stackage nightly because it has been blocking megaparsec-6 for 4 weeks. Can you get it to work with megaparse-6? we would love to put it back.
Faster way of tracking the changes between versions.
I was trying out the library with GHCi but when I tried an expression with nested parentheses, it didn't seem to work. Here is the GHCi session:
λ [mol|(((H2O)4)3)8|]
<interactive>:9:6:
Could not parse formula: 1:2:
unexpected '('
expecting "Ag", "Al", "Ar", "As", "Au", "Ba", "Be", "Bi", "Br", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "Fe", "Ga", "Gd", "Ge", "He", "Hf", "Hg", "Ho", "In", "Ir", "Kr", "La", "Li", "Lu", "Mg", "Mn", "Mo", "Na", "Nb", "Nd", "Ne", "Ni", "Os", "Pa", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Th", "Ti", "Tl", "Tm", "Xe", "Yb", "Zn", "Zr", 'B', 'C', 'F', 'H', 'I', 'K', 'N', 'O', 'P', 'S', 'U', 'V', 'W', or 'Y'Is it intended?
Better documentation and test coverage - win win.
Using an older version of megaparsec (4.4.0), Isotope had really nice error messages -
ghci> [mol|Ch4|]
<interactive>:5:6: error:
• Could not parse formula: 1:2:
unexpected 'h'
expecting "Ag", "Al", "Ar", "As", "Au", "Ba", "Be", "Bi", "Br", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "Fe", "Ga", "Gd", "Ge", "He", "Hf", "Hg", "Ho", "In", "Ir", "Kr", "La", "Li", "Lu", "Mg", "Mn", "Mo", "Na", "Nb", "Nd", "Ne", "Ni", "Os", "Pa", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Th", "Ti", "Tl", "Tm", "Xe", "Yb", "Zn", "Zr", '(', 'B', 'C', 'F', 'H', 'I', 'K', 'N', 'O', 'P', 'S', 'U', 'V', 'W', 'Y', or end of input
• In the quasi-quotation: [mol|Ch4|]
With the latest version of megaparsec, error messages not as clear -
ghci> [mol|Ch4|]
<interactive>:2:6: error:
• Could not parse formula: ParseError {errorPos = SourcePos {sourceName = "", sourceLine = Pos 1, sourceColumn = Pos 2} :| [], errorUnexpected = fromList [Tokens ('h' :| "")], errorExpected = fromList [Tokens ('(' :| ""),Tokens ('A' :| "g"),Tokens ('A' :| "l"),Tokens ('A' :| "r"),Tokens ('A' :| "s"),Tokens ('A' :| "u"),Tokens ('B' :| ""),Tokens ('B' :| "a"),Tokens ('B' :| "e"),Tokens ('B' :| "i"),Tokens ('B' :| "r"),Tokens ('C' :| ""),Tokens ('C' :| "a"),Tokens ('C' :| "d"),Tokens ('C' :| "e"),Tokens ('C' :| "l"),Tokens ('C' :| "o"),Tokens ('C' :| "r"),Tokens ('C' :| "s"),Tokens ('C' :| "u"),Tokens ('D' :| "y"),Tokens ('E' :| "r"),Tokens ('E' :| "u"),Tokens ('F' :| ""),Tokens ('F' :| "e"),Tokens ('G' :| "a"),Tokens ('G' :| "d"),Tokens ('G' :| "e"),Tokens ('H' :| ""),Tokens ('H' :| "e"),Tokens ('H' :| "f"),Tokens ('H' :| "g"),Tokens ('H' :| "o"),Tokens ('I' :| ""),Tokens ('I' :| "n"),Tokens ('I' :| "r"),Tokens ('K' :| ""),Tokens ('K' :| "r"),Tokens ('L' :| "a"),Tokens ('L' :| "i"),Tokens ('L' :| "u"),Tokens ('M' :| "g"),Tokens ('M' :| "n"),Tokens ('M' :| "o"),Tokens ('N' :| ""),Tokens ('N' :| "a"),Tokens ('N' :| "b"),Tokens ('N' :| "d"),Tokens ('N' :| "e"),Tokens ('N' :| "i"),Tokens ('O' :| ""),Tokens ('O' :| "s"),Tokens ('P' :| ""),Tokens ('P' :| "a"),Tokens ('P' :| "b"),Tokens ('P' :| "d"),Tokens ('P' :| "r"),Tokens ('P' :| "t"),Tokens ('R' :| "b"),Tokens ('R' :| "e"),Tokens ('R' :| "h"),Tokens ('R' :| "u"),Tokens ('S' :| ""),Tokens ('S' :| "b"),Tokens ('S' :| "c"),Tokens ('S' :| "e"),Tokens ('S' :| "i"),Tokens ('S' :| "m"),Tokens ('S' :| "n"),Tokens ('S' :| "r"),Tokens ('T' :| "a"),Tokens ('T' :| "b"),Tokens ('T' :| "e"),Tokens ('T' :| "h"),Tokens ('T' :| "i"),Tokens ('T' :| "l"),Tokens ('T' :| "m"),Tokens ('U' :| ""),Tokens ('V' :| ""),Tokens ('W' :| ""),Tokens ('X' :| "e"),Tokens ('Y' :| ""),Tokens ('Y' :| "b"),Tokens ('Z' :| "n"),Tokens ('Z' :| "r"),Label ('i' :| "nteger"),EndOfInput], errorCustom = fromList []}
• In the quasi-quotation: [mol|Ch4|]
Use better error handling practices.
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