Projects
From Open Babel
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)