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.
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#REDIRECT [[:Category:Projects]]
 
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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.
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==Version 2.1 (Targeted for Jan/Feb 2007)==
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* [[Developer:Archeology|Software Archeology]]
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* Documentation for all public functions
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* OBGenericData improvements
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** OBUnitCell additions
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** Support for "origin" attribute (i.e., data from user, data from original file, generated by Open Babel, other...)
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** Generalized key/value OBPairData
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* Header reorganization (i.e., build layout matches installation #include path)
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** Split out atom.h, bond.h, residue.h, from mol.h
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* Iterator improvements
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** Breadth-first and depth-first iterators
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* Test suite improvements
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* New file formats
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** ChemDraw CDX
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* Loading OBFormat modules on an as-needed-basis
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* Support for adding input keywords using [[babel]] command-line for QM formats (e.g., [[GAMESS Input]] or [[Gaussian Cartesian]]
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==Version 3.0 (Targeted ???)==
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* Revisit classes, methods (eliminate deprecated methods, migrate some methods to/from base classes)
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** Continuing [[Developer:Archeology|Software Archeology]]
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** Eliminating OBNodeBase, OBEdgeBase, OBGraphBase
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** Migrating code out from OBBase, adding OBBase::Clear() ...  (the latter allows OBConversion to automatically call Clear() for the user)
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* Atom indexing from 0 (i.e., all data finally indexed from 0)
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* Header reorganization (use minimal #include statements in public headers)
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* Generalization of OBBond class
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** Support for ionic bonds, hydrogen bonds, multi-center bonds, etc.
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* Generalization of queries (beyond just SMARTS matching)
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* Use of base libraries (e.g., Boost)
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==Ongoing Projects==
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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.
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* [[User:Ghutchis|Geoff]]
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** Improved [[Main_Page|Wiki]] documentation, particularly [[developer]] docs
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*** Further improvements on [[Developer:Tutorial|API tutorial examples]]
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*** Documentation on OBGenericData and existing OBPair associations
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** 3D coordinate generation using z-matrix and fragment rules
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** Novel partial charge models
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** QM data support (e.g., eigenvalues, eigenvectors, electron density, cube files)
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* [[User:Baoilleach|Noel]]
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** Developer of pyopenbabel
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** Goal:
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***to make it easy for chemoinformaticians to use OB for scripting
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** Targets:
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*** OB scripting working natively on Windows (need to talk to Chris)
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*** Better OB interface to SD files field data
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*** Promote scripting interface more...maybe put pyopenbabel on Python Cheeseshop, more tutorials, maybe separate website ("OB==file conversion" in most people's minds)
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* [[User:cjames53|Craig]]
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** CTO at www.emolecules.com
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** Goal:
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*** to make OpenBabel 100% capable in cheminformatics applications
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** Projects:
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*** Full symmetry analysis including consideration of chirality
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*** Full canonical SMILES, including chirality
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*** ''Note: these projects are largely complete, but business/legal constraints will delay releasing this to the OpenBabel temporarily.''
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[[Category:Contribute]]
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Latest revision as of 10:01, 26 March 2007

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