Revision as of 03:16, 8 July 2010

This page itemizes some projects targeted for release in version 2.3.

• Further Software Archeology and cleanup
• Use Cmake to build all platforms in progress
• Improved documentation, including more C++ and Python example code in progress
• Test suite improvements using Ctest and Cdash -- automated nightly testing on Linux, Windows, and Mac in progress
• New 2D structure layout code done?
• Improved stereochemistry
• Improved aromaticity / Kekulization done?
  • Do we want to fix the electron contributions before release?
• New file formats
  •  ???
• Added data types
  • Raman vibrational modes
  • Electronic structure (i.e., orbital energies)
  • Conformers from geometry optimizations
  • NMR data from QM codes
• Spectrophores in progress

Tim Vandermeersch

• Fix individual bonds in OBRotorList
• Add opaque pointers to all new classes (I think we should do this)
• Documentation... in progress
• Build linux binaries
  • Statically link everything except some low level libraries (linux-gate, libdl, libm, libc, ld-linux)
    • Use -static-libgcc (make sure libstdc++.a is in a -L path)
    • inlcude all static libraries like source files (libz.a, libxml2.a, libopenbabel.a, ...)
    • include all formats in the commandline
  • Compile in debian "sarge" chroot (easy to setup using debootstrap)
    • Older linux is needed for older libc version
    • libc is system specific (i.e. kernel version) but backwards & ABI compatible for years
    • Using debian "sarge" results in binaries usable on all linux systems with kernel 2.2.10 and later
    • This is how most projects seem to do this (e.g. Qt >=2.2.5, ...)
  • Only babel will be build containing all formats and libraries
  • Wrapper scripts can be provided
  • Add this to cmake?
• Optional features:
  • Requires Eigen2, disabled when not found
  • Add automorphism algorithm with acceptable back-end (bliss or custom mapper). bliss is done but needs merging, custom not started yet
  • Noel's Kabsch alignment (requires automorphisms) done, needs merging
  • Genetic algorithm to generate a diverse conformer set (uses RMSD from Kabsch alignment) almost done
• If there is time left:
  • Move some tools (i.e. obconformer, obenergy, obminimize) to (o)babel
  • Add simple file format for specifying contraints from commandline

Chris Morley

• InChI 1.03
  • Update InChIFormat to allow non-standard InChI to be written
  • Sort out pre-compiled Windows DLL. (They didn't provide the necessary lib!)