Projects

The following is a listing of ongoing development projects and the people working on them. The assignment of particular projects to upcoming releases should be considered tentative.

Version 2.1 (Targeted for Fall 2006)

• Software Archeology
• Documentation for all public functions
• OBGenericData improvements
  • OBUnitCell additions
  • Support for "origin" attribute
• 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
• 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

Version 3.0 (Targeted ???)

• Revisit classes, methods (eliminate deprecated methods, migrate some methods to/from base classes)
  • Continuing Software Archeology
• Atom indexing from 0 (i.e., all data finally indexed from 0)
• Header reorganization (use minimal #include statements in public headers)
• Generalization of OBBond class
  • Support for ionic bonds, hydrogen bonds, multi-center bonds, etc.
• Generalization of queries (beyond just SMARTS matching)
• Use of base libraries (e.g., Boost)

Ongoing Projects

The following are a list of projects currently in development by various active developers but not targeted for a particular release yet. If you're interested in contributing, please contact the listed developer.

• Geoff
  • 3D coordinate generation using z-matrix
  • Novel partial charge models
  • QM data support (e.g., eigenvalues, eigenvectors, electron density, cube files)
  • Improved Wiki documentation, particularly developer docs
    • Further improvements on API tutorial examples

• Noel
  • Developer of pyopenbabel
  • Goal:
    • to make it easy for chemoinformaticians to use OB for scripting
  • Targets:
    • OB scripting working natively on Windows (need to talk to Chris)
    • Better OB interface to SD files field data
    • Promote scripting interface more...maybe put pyopenbabel on Python Cheeseshop, more tutorials, maybe separate website ("OB==file conversion" in most people's minds)