RDKit 설치 방법

# RDKit 설치 방법 (on Ubuntu 18.04)
# CMake version >= 3.1
# GCC version >= 7.x

# 1. Boost 설치 (version 1.65.1)
wget https://dl.bintray.com/boostorg/release/1.65.1/source/boost_1_65_1.tar.gz
tar -xzvf boost_1_65_1.tar.gz
cd boost_1_65_1
./bootstrap.sh --with-python=python3.6 --with-libraries=python,serialization,system,iostreams --prefix=.
vi project-config.jam

### Python 관련 설정 수정 ###
...
import python ;
if ! [ python.configured ]
{
    using python : 3.6 : /usr/bin/python ;
}
...
./b2 install

# 2. Boost 환경 변수 설정
vi ~/.profile
export BOOST_INCLUDEDIR=/root/boost_1_65_1
export BOOST_ROOT=/root/boost_1_65_1
export BOOST_LIBRARYDIR=/root/boost_1_65_1/lib
source ~/.profile

# 3. RDKit 설치
wget https://github.com/rdkit/rdkit/archive/Release_2019_09_3.tar.gz
tar -xvzf Release_2019_09_3.tar.gz
mv Release_2019_09_3 RDKit

# 4. RDKit 관련 환경 변수 추가
vi ~/.profile
export RDBASE=/root/RDKit
export LD_LIBRARY_PATH=$RDBASE/lib:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=$BOOST_LIBRARYDIR:$LD_LIBRARY_PATH
export PYTHONPATH=$RDBASE:$PYTHONPATH

# 5. RDKit 빌드
cd RDKit
mkdir build
cd build
cmake ..
make
make install