Module: Mspire::Mass

Defined in:
lib/mspire/mass.rb,
lib/mspire/mass/aa.rb

Defined Under Namespace

Modules: AA

Constant Summary collapse

MONO_STR = 
{
  'h+' => 1.00727646677,
  'e' => 0.0005486,   # www.mikeblaber.org/oldwine/chm1045/notes/Atoms/.../Atoms03.htm
  'neutron' => 1.0086649156,
}
AVG_STR = 
{
  'h+' => 1.007276, # using Mascot_H_plus mass (is this right for AVG??)
  'e' => 0.0005486,
  'neutron' => 1.0086649156,
}
ELECTRON = 


NEUTRON =





H_PLUS =








Class Method Summary
collapse






Class Method Details





.formula_to_exact_mass(formula) ⇒ Object







takes a molecular formula in this format: C2BrH12O















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# File 'lib/mspire/mass.rb', line 8

def self.formula_to_exact_mass(formula)
  Mspire::MolecularFormula.new(formula).map do |el,cnt|
    MONO[el] * cnt
  end.reduce(:+)
end