Open Babel report

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Filename Extensions report
Chemical MIME Type Undefined
Specification URL Unknown
Import {{{import}}}
Export {{{export}}}
Open Babel Version {{{version}}}

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Additional Comments

The report format presents a report of various molecular information, including:

  • Filename / molecule title
  • Molecular formula
  • Mass
  • Exact mass (i.e., for high-resolution mass spectrometry, the mass of the most abundant elements)
  • Total charge (if not electrically neutral)
  • Total spin (if not singlet)
  • Interatomic distances
  • Atomic charges
  • Bond angles
  • Dihedral angles
  • Chirality information (including which atoms are chiral)
  • Additional comments in the input file