Build from public docker image

Dockerfile

@@ -1,50 +1,14 @@
-FROM anibali/pytorch:2.0.0-cuda11.8-ubuntu22.04
+FROM sab148/misato-dataset:latest
 USER root
 # Set up time zone.
 ENV TZ=UTC
 RUN sudo ln -snf /usr/share/zoneinfo/$TZ /etc/localtime
 
-
-
-# Install torch geometric
-RUN pip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-2.0.0+cu118.html
-RUN pip install torch_geometric
-RUN pip install h5py ipykernel==5.5.5 ipywidgets==7.6.3 jupyter nglview==2.7.7 pandas
-RUN pip install pytorch-lightning==1.8.3
 RUN pip install gradio
 RUN pip install requests
 RUN pip install py3Dmol
 RUN pip install biopython
 RUN pip install pandas
-#RUN pip install --no-cache-dir --upgrade -r requirements.txt
-
-RUN apt-get update; \
-    DEBIAN_FRONTEND=noninteractive; \
-    apt-get install -y --no-install-recommends --allow-downgrades\
-        bzip2=1.0.8-5build1 cmake=3.22.1-1ubuntu1.22.04.1 csh=20110502-7 \
-        make=4.3-4.1build1 gcc=4:11.2.0-1ubuntu1 gfortran=4:11.2.0-1ubuntu1 \
-        g++=4:11.2.0-1ubuntu1 flex=2.6.4-8build2 bison=2:3.8.2+dfsg-1build1 \
-        patch=2.7.6-7build2 bc=1.07.1-3build1 libbz2-dev=1.0.8-5build1 \
-        wget=1.21.2-2ubuntu1 openmpi-bin=4.1.2-2ubuntu1 \
-        libopenmpi-dev=4.1.2-2ubuntu1 openssh-client=1:8.9p1-3 \
-        ca-certificates=20211016ubuntu0.22.04.1
-
-WORKDIR /usr/bin
-COPY AmberTools22.tar.bz2 .
-RUN tar xjvf AmberTools22.tar.bz2 && rm AmberTools22.tar.bz2
-
-WORKDIR amber22_src
-WORKDIR build
-RUN chmod +x run_cmake
-RUN ./run_cmake
-RUN make -j 4 install
-RUN echo "source /usr/bin/amber22/amber.sh" >> /etc/bash.bashrc
-SHELL ["/bin/bash", "-c"]
-
-ENV AMBERHOME="/usr/bin/amber22/"
-ENV PATH="$AMBERHOME/bin:$PATH"
-ENV PYTHONPATH="$AMBERHOME/lib/python3.10/site-packages"
-
 
 #RUN useradd -m -u 1000 user
 #USER user