peptide_mw 1.0.0

checksums.yaml

@@ -0,0 +1,7 @@
+---
+SHA256:
+  metadata.gz: 0edff77f1a0cfe8527d9320eddb9bc04ee5ab1505680e52defdcbbca6b7782c2
+  data.tar.gz: 0c0e3157a92f46caa9b47f6ddd356073a765560265d7cba46ba35eb65293dbbe
+SHA512:
+  metadata.gz: 053a7e0d775d824b92166426248d6cef7f79f9a60a693c9453651181fe180a1331aabf1d20ce72409fe46619f900981741507c78b705afc10edb41d526fe7e8e
+  data.tar.gz: 99f77c9a516a37c65c256f8900ce61a7e9fb06bee329e8925a4f5a37765c9a2d852a4c2a5b253b24c44493a39e64681bd464613d8257b571571ee8b34989d20b

data/lib/peptide_mw.rb

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+# frozen_string_literal: true
+
+module PeptideMw
+  AMINO_ACID_MASSES = {
+    'A' => 71.03711, 'R' => 156.10111, 'N' => 114.04293, 'D' => 115.02694,
+    'C' => 103.00919, 'E' => 129.04259, 'Q' => 128.05858, 'G' => 57.02146,
+    'H' => 137.05891, 'I' => 113.08406, 'L' => 113.08406, 'K' => 128.09496,
+    'M' => 131.04049, 'F' => 147.06841, 'P' => 97.05276, 'S' => 87.03203,
+    'T' => 101.04768, 'W' => 186.07931, 'Y' => 163.06333, 'V' => 99.06841
+  }.freeze
+
+  WATER_MASS = 18.01056
+
+  AMINO_ACID_FORMULA = {
+    'A' => { C: 3, H: 5, N: 1, O: 1, S: 0 },
+    'R' => { C: 6, H: 12, N: 4, O: 1, S: 0 },
+    'N' => { C: 4, H: 6, N: 2, O: 2, S: 0 },
+    'D' => { C: 4, H: 5, N: 1, O: 3, S: 0 },
+    'C' => { C: 3, H: 5, N: 1, O: 1, S: 1 },
+    'E' => { C: 5, H: 7, N: 1, O: 3, S: 0 },
+    'Q' => { C: 5, H: 8, N: 2, O: 2, S: 0 },
+    'G' => { C: 2, H: 3, N: 1, O: 1, S: 0 },
+    'H' => { C: 6, H: 7, N: 3, O: 1, S: 0 },
+    'I' => { C: 6, H: 11, N: 1, O: 1, S: 0 },
+    'L' => { C: 6, H: 11, N: 1, O: 1, S: 0 },
+    'K' => { C: 6, H: 12, N: 2, O: 1, S: 0 },
+    'M' => { C: 5, H: 9, N: 1, O: 1, S: 1 },
+    'F' => { C: 9, H: 9, N: 1, O: 1, S: 0 },
+    'P' => { C: 5, H: 7, N: 1, O: 1, S: 0 },
+    'S' => { C: 3, H: 5, N: 1, O: 2, S: 0 },
+    'T' => { C: 4, H: 7, N: 1, O: 2, S: 0 },
+    'W' => { C: 11, H: 10, N: 2, O: 1, S: 0 },
+    'Y' => { C: 9, H: 9, N: 1, O: 2, S: 0 },
+    'V' => { C: 5, H: 9, N: 1, O: 1, S: 0 }
+  }.freeze
+
+  SUBSCRIPTS = '₀₁₂₃₄₅₆₇₈₉'
+
+  class << self
+    # Calculate monoisotopic molecular weight of a peptide sequence.
+    #
+    # @param sequence [String] Single-letter amino acid codes (e.g., "AGILM")
+    # @return [Float] Molecular weight in Daltons
+    # @raise [ArgumentError] If sequence is empty or contains invalid characters
+    def calculate_molecular_weight(sequence)
+      raise ArgumentError, 'Sequence cannot be nil or empty' if sequence.nil? || sequence.strip.empty?
+
+      seq = sequence.upcase
+      seq.each_char do |aa|
+        raise ArgumentError, "Invalid amino acid: '#{aa}'" unless AMINO_ACID_MASSES.key?(aa)
+      end
+
+      seq.chars.sum { |aa| AMINO_ACID_MASSES[aa] } + WATER_MASS
+    end
+
+    # Calculate molecular formula with Unicode subscripts.
+    #
+    # @param sequence [String] Single-letter amino acid codes
+    # @return [String] Molecular formula (e.g., "C₂₃H₄₁N₅O₇S₁")
+    # @raise [ArgumentError] If sequence is empty or contains invalid characters
+    def calculate_molecular_formula(sequence)
+      raise ArgumentError, 'Sequence cannot be nil or empty' if sequence.nil? || sequence.strip.empty?
+
+      seq = sequence.upcase
+      seq.each_char do |aa|
+        raise ArgumentError, "Invalid amino acid: '#{aa}'" unless AMINO_ACID_FORMULA.key?(aa)
+      end
+
+      counts = { C: 0, H: 0, N: 0, O: 0, S: 0 }
+
+      seq.each_char do |aa|
+        formula = AMINO_ACID_FORMULA[aa]
+        counts.each_key { |element| counts[element] += formula[element] }
+      end
+
+      # Add water (H2O)
+      counts[:H] += 2
+      counts[:O] += 1
+
+      "C#{to_subscript(counts[:C])}H#{to_subscript(counts[:H])}N#{to_subscript(counts[:N])}" \
+        "O#{to_subscript(counts[:O])}S#{to_subscript(counts[:S])}"
+    end
+
+    private
+
+    def to_subscript(number)
+      number.to_s.chars.map { |d| SUBSCRIPTS[d.to_i] }.join
+    end
+  end
+end

metadata

@@ -0,0 +1,41 @@
+--- !ruby/object:Gem::Specification
+name: peptide_mw
+version: !ruby/object:Gem::Version
+  version: 1.0.0
+platform: ruby
+authors:
+- pepwiki
+bindir: bin
+cert_chain: []
+date: 1980-01-02 00:00:00.000000000 Z
+dependencies: []
+description: Calculate monoisotopic molecular weight from peptide sequences
+email:
+- kentresearch@proton.me
+executables: []
+extensions: []
+extra_rdoc_files: []
+files:
+- lib/peptide_mw.rb
+homepage: https://github.com/pepwiki/peptide-ruby
+licenses:
+- MIT
+metadata: {}
+rdoc_options: []
+require_paths:
+- lib
+required_ruby_version: !ruby/object:Gem::Requirement
+  requirements:
+  - - ">="
+    - !ruby/object:Gem::Version
+      version: '3.0'
+required_rubygems_version: !ruby/object:Gem::Requirement
+  requirements:
+  - - ">="
+    - !ruby/object:Gem::Version
+      version: '0'
+requirements: []
+rubygems_version: 3.6.9
+specification_version: 4
+summary: Zero-dependency peptide molecular weight calculator
+test_files: []