Update file Dockerfile

docker/Dockerfile

+# Base image with Ubuntu 22.04
+FROM nvidia/cuda:12.0-base-ubuntu22.04
+
+# Install dependencies
+RUN apt-get update && apt-get install -y --no-install-recommends \
+    build-essential git cmake wget libboost-all-dev libeigen3-dev \
+    libgoogle-glog-dev libprotobuf-dev protobuf-compiler libhdf5-dev \
+    libatlas-base-dev python3-dev librdkit-dev python3-numpy python3-pip \
+    python3-pytest libjsoncpp-dev && \
+    rm -rf /var/lib/apt/lists/*
+
+# Install OpenBabel3
+RUN git clone https://github.com/openbabel/openbabel.git && \
+    cd openbabel && \
+    mkdir build && cd build && \
+    cmake -DWITH_MAEPARSER=OFF -DWITH_COORDGEN=OFF -DPYTHON_BINDINGS=ON -DRUN_SWIG=ON .. && \
+    make && make install && \
+    cd ../.. && rm -rf openbabel
+
+# Install gnina
+RUN git clone https://github.com/gnina/gnina.git && \
+    cd gnina && \
+    mkdir build && cd build && \
+    cmake .. && \
+    make && make install && \
+    cd ../.. && rm -rf gnina
+
+# Set default command to display gnina help
+CMD ["gnina", "--help"]