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| OEChem - Python Theory Manual | ||||
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Python-OEChem is provided in tar.gz format on non-Windows operating
systems, which when un-tarred creates a directory tree just like all
other OpenEye applications. If you already have an OpenEye tree,
un-tar the Python distribution into the same directory. If not,
un-tarring will create an entire directory structure starting with
openeye.
All the Python related code will be found under openeye/python.
For Python to locate OEChem we need to set the PYTHONPATH environment
variable. In your shell startup script (.bashrc for example) add the
following 2 lines. (The syntax may vary if you use a shell other than
bash.)
PYTHONPATH=/usr/local/openeye/python export PYTHONPATH
This is equivalent to the following Python code.
import sys
sys.path.append("/usr/local/openeye/python")
Obviously, if you un-tarred in a different parent directory, you would use that actual location.
On Windows, we support the Python 2.3, 2.4, and 2.5 binary distributions from
www.python.org. If you use Cygwin for a shell environment, please note that we
do not support the Python installed by Cygwin. You can however use the Win32
Python in Cygwin by adding /cygdrive/c/Python25 to your PATH under
Cygwin.
Installation is a simple double-click installer. The installer will
install all the necessary OEChem files into Python's
site-packages directory. The documentation and examples will be
installed into C:/OpenEye/python/.
Please make sure to un-install any previous versions of PyOEChem before installing a new version. Make sure Python is installed before installing PyOEChem.
Mac OS X 10.4 (Tiger) ships with Python 2.3 installed. Mac OS X 10.5 (Tiger) ships with Python 2.5 installed. PyOEChem is designed to work with these default versions.
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