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Required pieces to use the RDKit software
Last update: $Date$
By: Greg Landrum
A. Required Python packages:
1) Python 2.5 or later
2) NumPy (http://numpy.scipy.org/)
binary versions can be downloaded here:
http://sourceforge.net/project/showfiles.php?group_id=1369&package_id=175103
3) PIL: the python imaging library
(http://www.pythonware.com/products/pil/index.htm)
B. Optional Python:
1) aggdraw: a library for high-quality drawing in
Python. Instructions for downloading are here:
http://effbot.org/zone/aggdraw-index.htm
The new (May 2008) drawing code has been tested with v1.2a3 of
aggdraw. Despite the alpha label, the code is stable and functional.
2) matplotlib: a library for plotting from python.
http://sourceforge.net/project/showfiles.php?group_id=80706&package_id=278194&release_id=617552
3) ipython : a very useful interactive shell (and much more) for python:
http://ipython.scipy.org/dist/
4) cairo: alternative (and supported) high-quality drawing library
http://www.cairographics.org/
C. Other required stuff
1) The boost shared libraries v1.39 or later (tested with 1.39-1.48)
D. Required environment variables:
- RDBASE pointing to the root of the distribution
- PYTHONPATH: should include $RDBASE
- On Windows: PATH should include $RDBASE/lib
- On Linux: LD_LIBRARY_PATH should include $RDBASE/lib
- On the Mac: DYLD_LIBRARY_PATH should include $RDBASE/lib
E. WINDOWS ONLY: Optional, but useful things to have:
1) cygwin
2) Some form of chemdraw
3) MS-Excel
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