Version 2.1 Projects

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This page itemizes some projects targeted for release in version 2.1.

  • Software Archeology
  • Documentation for all public functions
  • OBGenericData improvements
    • OBUnitCell additions
    • Support for "origin" attribute (i.e., data from user, data from original file, generated by Open Babel, other...)
    • Generalized key/value OBPairData
  • Header reorganization (i.e., build layout matches installation #include path)
    • Split out atom.h, bond.h, residue.h, from mol.h
  • Iterator improvements
    • Breadth-first and depth-first iterators
  • Test suite improvements
  • New file formats
    • ChemDraw CDX
  • Loading OBFormat modules on an as-needed-basis
  • Support for adding input keywords using babel command-line for QM formats (e.g., GAMESS Input or Gaussian Cartesian