Version 3.0 Projects

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This page itemizes some projects for version 3.0, targeted for a release date of (???)

Key Frameworks

The release will include several types of key chemical "frameworks."

  • Formats (including molecules, reactions, grids/cubes, trajectories/animations)
  • Fingerprints // Filtering (SMARTS, Descriptors, etc.)
  • Fragments // Force Fields (building, depiction)
  • Flexibility (scripting languages, 3rd party development, open source)

Each of these frameworks is already available in Open Babel 2.1, but are not always easily approachable. Documentation and tutorials continue to improve, but in some cases, continuing development requires some backwards-incompatible changes.

General projects

This list includes general ideas and goals for the 3.0 effort. The main push should be to refactor code to eliminate duplication and provide for a more logical class hierarchy. Some classes and methods have been deprecated and will be removed.

  • Atom indexing from 0 (i.e., all data finally indexed from 0)
    • This will require considerable time to stabilize the code after this change
  • Stereochemistry updates
  • Valence model updates
    • Retain any and all formal charges
    • Valence and aromaticity models for different formats (e.g., SMILES is different from Tripos Mol2)
  • Consider using base libraries
    • Boost
    • Eigen
    • GMM
    • GNU Science Library (GSL)
  • Header reorganization
    • Eliminate iostream from public headers (use iosfwd, etc.) to minimize compile and performance hit
    • Minimize ABI / API breaking via opaque pointers
    • Use minimal #include statements in public headers (and class stubs as needed)
  • Revisit and refactor classes, methods (eliminate deprecated methods, migrate some methods to/from base classes)
    • Continuing Software Archeology
    • Generalization of OBBond class
      • Support for ionic bonds, hydrogen bonds, multi-center bonds, etc.
    • Generalization of queries and filters (beyond just SMARTS matching)
  • Performance improvements
    • SMARTS performance
    • Graph symmetry
    • Atom typing
    • Minimize use of SSSR (smallest ring size already determined by FindRingAtomsAndBonds)
  • Plugin module improvements
    • Fingerprints, force fields, formats
    • Descriptors, filters
    • Load only as needed
  • Support for chemical data types:
    • QM data support
      • Vibrational modes, etc.
      • Orbital energies (eigenvalues, eigenvectors)
      • Cube files, grids, etc.
    • Point group and space group symmetry perception
    • Existing PDB, CML, SDF properties and metadata
    • Keywords, author, references, etc.