为了用connorcoley的反应预测代码(https://github.com/connorcoley/ochem_predict_nn),要安装他修饰过的rdkit,他说: due to the unique reaction representation used, generating candidate outcomes requires the modified RDKit version available at https://github.com/connorcoley/rdkit
来装一个
conda create -n 环境名 python=3.5
source activate 环境名
conda install -y cmake cairo pillow eigen pkg-config
conda install -y boost-cpp boost py-boost
conda install -y gxx_linux-64
git clone https://github.com/connorcoley/rdkit.git
cd rdkit
mkdir build && cd build
cmake .. -DPy_ENABLE_SHARED=1
-DRDK_INSTALL_INTREE=ON
-DRDK_INSTALL_STATIC_LIBS=OFF
-DRDK_BUILD_CPP_TESTS=ON
-DPYTHON_NUMPY_INCLUDE_PATH="$CO