Ruby API

Parsing

formula = AsciiChem.parse("2H_2 + O_2 -> 2H_2O")
# => #<AsciiChem::Model::Formula>

Model shortcuts

Every Model::Node provides output shortcuts:

formula.to_text        # canonical AsciiChem text
formula.to_mathml      # MathML XML
formula.to_html        # inline HTML
formula.to_latex       # LaTeX (mhchem \ce{})
formula.to_svg         # linear SVG wrapper
formula.to_structural_svg  # 2D structural SVG (elkrb for molecules)
formula.to_cml         # CML XML string

Molecule convenience methods (v0.12+)

mol = AsciiChem.parse("C_6H_12O_6").nodes.first

mol.atom_count     # => 24 (total atoms with subscripts/mults)
mol.hill_formula   # => "C6H12O6"
mol.formula_weight # => 180.156 (IUPAC atomic masses)

Atom value objects (v0.17+)

atom = AsciiChem.parse("C@(1,2,3)").nodes.first.nodes.first

atom.cartesian      # => #<Point3 x=1, y=2, z=3>
atom.cartesian.to_a # => [1, 2, 3]
atom.cartesian.magnitude  # => 3.74

atom.fractional     # => nil (no fractional coords set)

CML pipeline

# AsciiChem → CML
xml = AsciiChem::Cml.from_asciichem(formula)

# CML → AsciiChem
formula = AsciiChem::Cml.parse(xml)

Linter

diagnostics = AsciiChem::Linter.run(formula)
diagnostics.any? { |d| d.severity == :error }  # => false if clean

Formatter registry

AsciiChem::Formatter[:mathml]  # => AsciiChem::Formatter::Mathml
AsciiChem::Formatter.render(:html, formula)