Version 2.1 Projects

From Open Babel

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