Module: Mspire::Mass
- Defined in:
- lib/mspire/mass.rb,
lib/mspire/mass.rb,
lib/mspire/mass/aa.rb,
lib/mspire/mass/all.rb,
lib/mspire/mass/util.rb,
lib/mspire/mass/common.rb,
lib/mspire/mass/element.rb,
lib/mspire/mass/subatomic.rb
Defined Under Namespace
Modules: AA, All, Common, Element, Subatomic, Util
Constant Summary collapse
- ELECTRON =
Subatomic::MONO[:e]
- NEUTRON =
Subatomic::MONO[:neutron]
- PROTON =
Subatomic::MONO[:proton]
- H_PLUS =
PROTON
Class Method Summary collapse
- .aa_to_exact_mass(aa_seq) ⇒ Object (also: aa)
-
.formula_to_exact_mass(formula) ⇒ Object
(also: formula)
takes a molecular formula as a string, hash or MolecularFormula object and returns the exact mass.
Class Method Details
.aa_to_exact_mass(aa_seq) ⇒ Object Also known as: aa
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# File 'lib/mspire/mass.rb', line 29 def aa_to_exact_mass(aa_seq) chain_mass = aa_seq.each_char.inject(0.0) do |sum, aa_char| sum + AA[aa_char] end chain_mass + formula_to_exact_mass('H2O') end |
.formula_to_exact_mass(formula) ⇒ Object Also known as: formula
takes a molecular formula as a string, hash or MolecularFormula object and returns the exact mass.
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# File 'lib/mspire/mass.rb', line 24 def formula_to_exact_mass(formula) Mspire::MolecularFormula.from_any(formula).mass end |