Projects

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Revision as of 07:44, 7 August 2006 by Baoilleach (Talk | contribs) (Noel's goals)

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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.

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)