Module: Mspire::MolecularFormula::AA

Defined in:
lib/mspire/molecular_formula/aa.rb

Constant Summary collapse

FORMULAS_STRING =

molecular formulas for each amino acid residue (no H or OH on ends) keyed by AA string. Shares formula objects with FORMULAS_SYBMOL and FORMULAS.

aa_to_el_hash.map {|k,v| [k, Mspire::MolecularFormula.new(v)] }.to_h

Class Method Summary collapse

Class Method Details

.formulas(by: :symbol) ⇒ Object

returns hash of molecular formulas keyed by amino acid single letter symbol

options:

:by =  :symbol | :string | :both
(:symbol is default)



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# File 'lib/mspire/molecular_formula/aa.rb', line 46

def formulas(by: :symbol)
  case by
  when :symbol, :both
    sym_hash = Mspire::MolecularFormula::AA::FORMULAS_STRING.map {|k,v| [k.to_sym, v] }.to_h
  when :string
    return Mspire::MolecularFormula::AA::FORMULAS_STRING
  else
    raise ArgumentError, ":by must be :symbol, :string, or :both"
  end

  if by == :symbol
    sym_hash
  else
    Mspire::MolecularFormula::AA::FORMULAS_STRING.merge(sym_hash)
  end
end