Dockerfile

FROM ubuntu:22.04

# https://serverfault.com/a/797318
ARG DEBIAN_FRONTEND=noninteractive

RUN apt-get update && apt-get clean && rm -rf /var/lib/apt/lists/*
RUN apt-get install -y --no-install-recommends wget git sudo python3-pip  && apt-get clean && rm -rf /var/lib/apt/lists/*

RUN echo "user ALL=(ALL) NOPASSWD:ALL" > /etc/sudoers

RUN useradd -m user

USER user
WORKDIR /home/user

RUN wget https://repo.anaconda.com/archive/Anaconda3-2022.05-Linux-x86_64.sh
RUN bash Anaconda3-2022.05-Linux-x86_64.sh -b -p ~/.anaconda

SHELL ["/bin/bash", "-c"]
RUN source ~/.anaconda/bin/activate && conda init bash
RUN echo "export PATH=\$PATH:/home/user/.anaconda/bin" >> ~/.bashrc && source ~/.bashrc
RUN source ~/.anaconda/bin/activate && conda create -n moldrug -y && echo "conda activate moldrug" >> ~/.bashrc

RUN source ~/.anaconda/bin/activate && conda activate moldrug && conda install -y -c conda-forge rdkit">=2022.0" vina