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Revision as of 07:24, 8 August 2006 by Ghutchis (Talk | contribs) (Explaining differences between Projects and Roadmap)

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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.

This is obviously related to the overall Roadmap. This page is intended to be more technical and detailed for developers, while the roadmap is designed for end-users.

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)
  • 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
  • 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)
  • Craig
    • CTO at
    • Goal:
      • to make OpenBabel 100% capable in cheminformatics applications
    • Projects:
      • Full symmetry analysis including consideration of chirality
      • Full canonical SMILES, including chirality
      • Note: these projects are largely complete, but business/legal constraints will delay releasing this to the OpenBabel temporarily.