Difference between revisions of "Projects"

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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.
 
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==
+
==Version 2.1 (Targeted for Fall 2006)==
 
* [[Developer:Archeology|Software Archeology]]
 
* [[Developer:Archeology|Software Archeology]]
 +
* Documentation for all public functions
 
* OBGenericData improvements
 
* OBGenericData improvements
* Header reorganization
+
** 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
 
* Iterator improvements
 +
** Breadth-first and depth-first iterators
 
* Test suite improvements
 
* Test suite improvements
 
* New file formats
 
* New file formats
 
* Loading OBFormat modules on an as-needed-basis
 
* 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 ???)==
 
==Version 3.0 (Targeted ???)==
 
* Revisit classes, methods (eliminate deprecated methods, migrate some methods to/from base classes)
 
* Revisit classes, methods (eliminate deprecated methods, migrate some methods to/from base classes)
 +
** Continuing [[Developer:Archeology|Software Archeology]]
 
* Atom indexing from 0 (i.e., all data finally indexed from 0)
 
* Atom indexing from 0 (i.e., all data finally indexed from 0)
 
* Header reorganization (use minimal #include statements in public headers)
 
* Header reorganization (use minimal #include statements in public headers)
 
* Generalization of OBBond class
 
* Generalization of OBBond class
 +
** Support for ionic bonds, hydrogen bonds, multi-center bonds, etc.
 
* Generalization of queries (beyond just SMARTS matching)
 
* Generalization of queries (beyond just SMARTS matching)
 
* Use of base libraries (e.g., Boost)
 
* Use of base libraries (e.g., Boost)
Line 24: Line 32:
 
** 3D coordinate generation using z-matrix
 
** 3D coordinate generation using z-matrix
 
** Novel partial charge models
 
** Novel partial charge models
 
+
** QM data support (e.g., eigenvalues, eigenvectors, electron density, cube files)
 +
** Improved [[Main_Page|Wiki]] documentation, particularly [[developer]] docs
 +
*** Further improvements on [[Developer:Tutorial|API tutorial examples]]
  
 
[[Category:Developer]]
 
[[Category:Developer]]

Revision as of 07:59, 7 August 2006

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