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Install RDKit

Submitted by toshi on Fri, 05/09/2014 - 22:55

As of July 2015 on Debian 8.1, "sudo apt-get install rdkit" seems be working fine (with own built boost shared objects)"

Getting source from git

git clone https://github.com/rdkit/rdkit
cd rdkit
export RDBASE=`pwd`
mkdir build; cd build
cmake -DBOOST_ROOT=/usr/local/boost-1_62 -DRDK_BUILD_INCHI_SUPPORT=ON \
-DRDK_BUILD_PYTHON_WRAPPERS=OFF ..
make -j8
make test
make install

For Mac with non-intree install prefix

cmake -DBOOST_ROOT=/usr/local/boost-1_62 -DRDK_BUILD_INCHI_SUPPORT=ON \
-DRDK_BUILD_PYTHON_WRAPPERS=OFF -DRDK_INSTALL_INTREE=OFF -DCMAKE_MACOSX_RPATH=TRUE ..

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