Module: Alumina::HIN::Writer::Molecule

Included in:
Molecule
Defined in:
lib/alumina/hin/writer.rb

Overview

Adds methods for writing data in HIN format to Molecule objects.

Instance Method Summary collapse

Instance Method Details

#to_hin ⇒ Object

Outputs this molecule in HIN format.



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# File 'lib/alumina/hin/writer.rb', line 14

def to_hin
  lines = atoms.map(&:to_hin)
  lines.unshift "mol #{id}#{" #{label}" if label}"
  lines.push "endmol #{id}"
  lines.join("\n")
end