Documentation Roadmap

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For the upcoming 2.1 releases, one goal is to complete documentation for all classes and public headers. Each significant class should have at least one set of example code, as well as some documentation for any public method.

This page tracks progress towards that goal, one header at a time.

The current set of developmental API documentation is made at least once a month, and may lag this progress document.

Priority Headers

These headers are the most important to be updated ASAP (~16% of total)

  • chiral.h -- see ChiralData for some notes
  • fingerprint.h -- also links to Fingerprint
  • forcefield.h -- Almost completely finished. Needs more example code, introduction, and link to Force Fields
  • generic.h -- Also needs links to wiki (e.g. Generic Data)
  • mol.h -- Good progress (maybe ~50%), but not finished yet!
  • parsmart.h -- also link to SMARTS

Lower Priority Headers

These headers also need documentation improvements, but are less relevant to external users. Many also have better documentation than those above. Not all methods and class data are documented.

  • bitvec.h
  • chains.h
  • grid.h
  • kinetics.h
  • matrix.h
  • molchrg.h
  • patty.h
  • phmodel.h
  • rand.h
  • rotor.h
  • typer.h
  • xml.h


These headers have completed documentation updates (~50% of total). This includes all methods, data, sample code, brief and detailed descriptions of all classes.

  • atom.h
  • base.h
  • bond.h
  • canon.h
  • bondtyper.h
  • data.h
  • internalcoord.h
  • lineend.h
  • dlhandler.h
  • obconversion.h
  • oberror.h
  • obiter.h
  • obmolecformat.h
  • obutil.h
  • plugininter.h
  • reaction.h
  • ring.h
  • rotamer.h
  • math/vector3.h
  • math/matrix3x3.h