Linux下安装RDKit 2019.09.2（记录）

yum install cmake3 tk-devel readline-devel zlib-devel bzip2-devel sqlite-devel cairo cairo-devel eigen3-devel
 

  

   

    

     

    
    

     

      yum install cmake3 tk-devel readline-devel zlib-devel bzip2-devel sqlite-devel
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     

      yum provides pthread
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     

      tar zxvf rdkit-Release_2019_09_2.tar.gz
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     

      mv rdkit-Release_2019_09_2 rdkit
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     

      cd rdkit
     
    
   

    

     

    
    

     
  
     
    
   

    

     

    
    

     

      mkdir build
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     

      cd build
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     

      cmake3 -DRDK_INSTALL_INTREE=OFF\
     
    
   

    

     

    
    

     

        -DCMAKE_INSTALL_PREFIX=/opt/rdkit2019\ 
     
    
   

    

     

    
    

     

        -DRDK_BUILD_INCHI_SUPPORT=ON\
     
    
   

    

     

    
    

     

        -DRDK_BUILD_AVALON_SUPPORT=ON\
     
    
   

    

     

    
    

     

        -DRDK_BUILD_CAIRO_SUPPORT=ON\
     
    
   

    

     

    
    

     

        -DRDK_BUILD_PYTHON_WRAPPERS=ON\
     
    
   

    

     

    
    

     

        -DRDK_BUILD_SWIG_WRAPPERS=OFF\
     
    
   

    

     

    
    

     

        ..
     
    
   

    

     

    
    

     

      -D BOOST_ROOT=/usr/local/boost -D Boost_NO_SYSTEM_PATHS=ON
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     

      cmake3 -DRDK_INSTALL_INTREE=OFF -DCMAKE_INSTALL_PREFIX=/opt/rdkit2019 -DRDK_BUILD_INCHI_SUPPORT=ON -DRDK_BUILD_AVALON_SUPPORT=ON -DRDK_BUILD_CAIRO_SUPPORT=ON -DRDK_BUILD_PYTHON_WRAPPERS=ON -D PYTHON_EXECUTABLE=/usr/anaconda3/bin/python3 -D PYTHON_INCLUDE_DIR=/usr/anaconda3/include -DRDK_BUILD_SWIG_WRAPPERS=OFF -D BOOST_ROOT=/usr/local/boost -D Boost_NO_SYSTEM_PATHS=ON ..
     
    
   

    

     

    
    

     
 
     
    
  
 

文章来源: drugai.blog.csdn.net，作者：DrugAI，版权归原作者所有，如需转载，请联系作者。

原文链接：drugai.blog.csdn.net/article/details/103706413