Difference between revisions of "Version 2.3 Projects"
From Open Babel
(A Chris Morley project) |
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** Add simple file format for specifying contraints from commandline | ** 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!) | ||
[[Category:Projects]] | [[Category:Projects]] |
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?
- Statically link everything except some low level libraries (linux-gate, libdl, libm, libc, ld-linux)
- 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!)