anchor.diff:    /usr/local/cuda/lib64/libcurand_static.a  \
     /usr/lib64/libcudnn_static.a \
     /usr/local/cuda/lib64/libcublas_static.a \
  -  /usr/local/cuda/lib64/libcublasLt_static.a \
     /usr/local/cuda/lib64/libculibos.a \
     /usr/lib64/liblapack.a \
     /usr/lib64/libopenblas64.a  \
  
positive.code:     cd libmolgrid; \
      mkdir build; cd build; \
      cmake -DBoost_INCLUDE_DIR=/usr/include/boost169/ -DBOOST_LIBRARYDIR=/usr/lib64/boost169/ ..; \
      make -j4; make install; \
      cmake -DBoost_INCLUDE_DIR=/usr/include/boost169/ -DBOOST_LIBRARYDIR=/usr/lib64/boost169/ -DBUILD_STATIC=ON -DBoost_USE_STATIC_LIBS=ON -DBUILD_SHARED=OFF ..; \
      make -j4 libmolgrid_static; cp lib64/libmolgrid.a /usr/local/lib/libmolgrid.a 
      
  RUN git clone https://github.com/gflags/gflags.git; \
      cd gflags; git checkout v2.2.2; \
      mkdir build; cd build; \
      cmake ..; make -j4; \
      make install
  
  RUN git clone https://github.com/google/glog.git; \
      cd glog; git checkout v0.4.0; \
      mkdir build; cd build; \
      cmake ..  -DHAVE_PWD_H=0 ; make -j4; \
      make install
      
  RUN git clone https://github.com/protocolbuffers/protobuf.git; \
      cd protobuf; git checkout v3.6.1.3; \
      git submodule update --init --recursive; \
      ./autogen.sh; ./configure; \
      make -j4; \
      make install
      
  RUN git clone  https://github.com/erget/libaec.git; \
      cd libaec; git checkout v0.3.4; \
      mkdir build; cd build; \
      cmake -DBUILD_SHARED_LIBS=OFF ..; make -j4; \
      make install    
                  
  RUN git clone https://github.com/gnina/gnina.git; \
      cd gnina; mkdir build; cd build; \
      cmake .. -DAtlas_CBLAS_LIBRARY=/usr/lib64/libopenblas.a  -DBUILD_SHARED_LIBS=OFF -DBoost_INCLUDE_DIR=/usr/include/boost169/ \
      -DPYTHON_EXECUTABLE=/usr/bin/python3 -DBOOST_LIBRARYDIR=/usr/lib64/boost169/ -DHAVE_PYTHON=0 -DBUILD_python=OFF \
      -DLIBMOLGRID_LIBRARY=/usr/local/lib/libmolgrid.a ; \
      make gnina; 
      
  #make "mostly static" executable
  RUN cd gnina/build/gninasrc; \
  
negative.code:   /usr/local/lib/libsz.a \
    /usr/local/lib/libaec.a \
    /usr/local/cuda/lib64/libcudart_static.a  \
     /usr/local/cuda/targets/x86_64-linux/lib/libcudadevrt.a \
       -lm -lpthread -ldl -lrt 
  
  #./bin/gnina -r ../test/gnina/data/184l_rec.pdb -l ../test/gnina/data/184l_lig.sdf --autobox_ligand ../test/gnina/data/184l_lig.sdf --seed 0
  