RDKit

Install from the source

Boost 설치

mkdir boost-install
cd boost-install
wget https://jaist.dl.sourceforge.net/project/boost/boost/1.58.0/boost_1_58_0.tar.gz
tar xzvf boost_1_58_0.tar.gz
cd boost_1_58_0
sudo ./bootstrap.sh --with-libraries=python,serialization --prefix=/home/hwkim/boost --with-python=/usr/bin/python3.5 --with-python-version=3.5 --with-python-root=/usr/lib/python3.5
./b2 install

vi ~/.bashrc
    export RDBASE=/home/hwkim/rdkit-Release_2018_03_1
    export BOOST_LIBRARY_PATH=/home/hwkim/boost/lib
    export LD_LIBRARY_PATH=$RDBASE:$BOOST_LIBRARY_PATH:/home/hwkim/rdkit-Release_2018_03_1/lib
    export PYTHONPATH=$PYTHONPATH:$RDBASE

RDKit 설치

sudo apt-get install build-essential cmake
mkdir rdkit-install
cd rdkit-install
wget https://github.com/rdkit/rdkit/archive/Release_2018_03_1.tar.gz
tar xzvf Release_2018_03_1.tar.gz -C ~/

vi ~/.bashrc
    export LD_LIBRARY_PATH=$RDBASE:$BOOST_LIBRARY_PATH:/home/hwkim/rdkit-Release_2018_03_1/lib

cd $RDBASE
mkdir build
cd build
sudo cmake .. -DPYTHON_LIBRARY=/usr/lib/python3.5/config-3.5m-x86_64-linux-gnu/libpython3.5.so -DPYTHON_INCLUDE_DIR=/usr/include/python3.5 -DPYTHON_EXECUTABLE=/usr/bin/python3.5 -DBOOST_ROOT=/home/hwkim/boost/ -DBoost_NO_SYSTEM_PATHS=TRUE -DBOOST_LIBRARYDIR=/home/hwkim/boost/lib
sudo make
sudo make install

Tips

특정 RDKit 경로 임시 추가

import sys sys.path.append(‘/home/share/hwkim/rdkit-Release_2018_03_1’)

Reference