For what it's worth, I have multiple RDKit instances on my Mac, so I can test chemfp against different toolkit releases. It's a headache! Here's my notes from i

For what it's worth, I have multiple RDKit instances on my Mac, so I can test chemfp against different toolkit releases. It's a headache! Here's my notes from installation - I have to keep notes as hints for newer releases: /Users/dalke/local/bin/python3.9 -m venv ~/venvs/py39-2021-4 source ~/venvs/py39-2021-4/bin/activate.csh pip install numpy scipy matplotlib pandas cd ~/ftps tar xf Release_2021_03_1.tar.gz cd rdkit-Release_2021_03_1 mkdir build_py39-2021-4 cd build_py39-2021-4/ cmake .. -DRDK_INSTALL_INTREE=OFF \ -DCMAKE_INSTALL_PREFIX=/Users/dalke/venvs/py39-2021-4 \ -DCMAKE_INSTALL_RPATH="/Users/dalke/venvs/py39-2021-4/lib/;/Users/dalke/local/lib/" \ -DRDK_BUILD_AVALON_SUPPORT=ON \ -DRDK_BUILD_CAIRO_SUPPORT=ON \ -DRDK_BUILD_INCHI_SUPPORT=ON \ -DRDK_BUILD_COMPRESSED_SUPPLIERS=ON make -j4 make install and then manual edit (!) activate.csh so the DYLD_LIBRARY_PATH is updated: alias deactivate 'test $?_OLD_VIRTUAL_PATH != 0 && setenv PATH "$_OLD_VIRTUAL_PATH" && unset _OLD_VIRTUAL_PATH && setenv DYLD_LIBRARY_PATH "$_OLD_DYLD_LIBRARY_PATH" && unset _OLD_DYLD_LIBRARY_PATH; rehash; test $?_OLD_VIRTUAL_PROMPT != 0 && set prompt="$_OLD_VIRTUAL_PROMPT" && unset _OLD_VIRTUAL_PROMPT; unsetenv VIRTUAL_ENV; test "\!:*" != "nondestructive" && unalias deactivate' ... if (`printenv DYLD_LIBRARY_PATH` == '') then set _OLD_DYLD_LIBRARY_PATH="" setenv DYLD_LIBRARY_PATH "$VIRTUAL_ENV/lib" else set _OLD_DYLD_LIBRARY_PATH="$DYLD_LIBRARY_PATH" setenv DYLD_LIBRARY_PATH "$VIRTUAL_ENV/lib:$DYLD_LIBRARY_PATH" endif You'll note that I'm a tcsh user ('cause that was kewl in the 1990s when I started in Unix) and my directory structure uses "~/ftps" for things I've manually downloaded (ditto), and I'm probably using venv poorly. Oh, but am I done? No! See the "/Users/dalke/local/lib/" in the CMAKE_INSTALL_RPATH? That's because I installed my own Python, and Boost: cd ~/ftps curl -O 'https://www.python.org/ftp/python/3.9.1/Python-3.9.1.tar.xz' tar xf Python-3.9.1.tar.xz cd Python-3.9.1 ./configure --prefix ~/local --with-openssl=/usr/local/opt/openssl make -j3 make install cd ~/ftps tar xf boost_1_72_0.tar.gz cd boost_1_72_0 ./bootstrap.sh --prefix=/Users/dalke/local --with-python=/Users/dalke/local/bin/python3.9 --with-toolset=clang --with-python-version=3.9 ./b2 -j 4 ./b2 install And even then it's a house of cards that will likely collapse when I install python 3.10. Oh, and I have multiple Open Babel installs from scratch, for the same reasons Pity me. :)