[Rdkit-devel] python3 support for rdkit

[Uwe H. <che...@uw...>]

Hi,

  you can find a hg repos at http://sourceforge.net/p/rdk-py3-branch/code
  (direct hg url: http://hg.code.sf.net/p/rdk-py3-branch/code)

  This can be a starting point for further python3 support of rdkit.
  Definitely not working yet: old pickles which bundled binary data
  within a string, that means almost any old pickles are not readable
   anymore (they are read as PyUnicode).

  I haven't looked at possible memory leaks (and many other things) yet.

  I used PIL-1.1.7-py3-source.zip from 
http://www.lfd.uci.edu/~gohlke/pythonlibs/

  PyCairo support can be achieved with the git repos at
  git://git.cairographics.org/git/pycairo
  You must additionally patch src/surface.c with surface.c.diff in the
  rdkit root directory.
  cpango/pangocairo) is now achieved via pygobject.

test run with python 3.2.2 (linux 64bit):
93% tests passed, 5 tests failed out of 76

Total Test time (real) = 115.67 sec

The following tests FAILED:
	  4 - pyDiscreteValueVect (Failed)
	 67 - pyRanker (Failed)
	 70 - pythonTestDbCLI (Failed)
	 71 - pythonTestDirML (Failed)
	 76 - pythonTestDirChem (Failed)
Errors while running CTest
make: *** [test] Fehler 8

these failures are mostly due to old pickles.


test run with python 2.7.2 (linux 64bit):
97% tests passed, 2 tests failed out of 76

Total Test time (real) = 262.41 sec

The following tests FAILED:
	  4 - pyDiscreteValueVect (Failed)
	 61 - pyGraphMolWrap (OTHER_FAULT)
Errors while running CTest
make: *** [test] Fehler 8
(HINT : test 75 had to be killed manually, haven't looked
         why. therefore three tests failed and Total Test Time is
         not representative)


regards
    Uwe