Skip to content

Instantly share code, notes, and snippets.

@donovanr
Last active November 4, 2015 00:59
Show Gist options
  • Save donovanr/459ddefd7815ffe01c5e to your computer and use it in GitHub Desktop.
Save donovanr/459ddefd7815ffe01c5e to your computer and use it in GitHub Desktop.
fragbuilder installation instructions, assuming anaconda python
# clone repo
git clone https://github.com/andersx/fragbuilder
# add to path, wherever you put it
export PYTHONPATH="${HOME}/git-repos/fragbuilder":$PYTHONPATH
# install openbabel dependency
git clone git://github.com/openbabel/openbabel.git
cd openbabel
mkdir build
cd build
# might need to change ~/anaconda/share/swig/3.0.7/ to a different version below
# on mac, need to change .so extension to .dylib
conda install cmake lxml swig
cmake .. \
-DPYTHON_BINDINGS=ON \
-DRUN_SWIG=ON \
-DCMAKE_INSTALL_PREFIX=~/anaconda \
-DPYTHON_INCLUDE_DIR=~/anaconda/include/python2.7 \
-DCMAKE_LIBRARY_PATH=~/anaconda/lib \
-DSWIG_DIR=~/anaconda/share/swig/3.0.7/ \
-DSWIG_EXECUTABLE=~/anaconda/bin/swig \
-DPYTHON_LIBRARY=~/anaconda/lib/libpython2.7.so
make
make test
sudo make install
# not sure about his part:
mv ~/anaconda/lib/_openbabel.so ~/anaconda/lib/openbabel.py
~/anaconda/lib/pybel.py ~/anaconda/lib/python2.7/site-packages/
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment