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Dockerfile edits #4

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18 changes: 12 additions & 6 deletions Dockerfile
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Original file line number Diff line number Diff line change
@@ -1,6 +1,7 @@
# MatchTope Dockerfile
## Author: BragatteMAS
## Last Update: 2023-11
## Edits: Norgent
## Last Update: 2025-08

FROM ubuntu:20.04

Expand All @@ -20,12 +21,17 @@ RUN wget -qO Miniconda3-latest-Linux-x86_64.sh https://repo.anaconda.com/minicon

ENV PATH="/miniconda/bin:${PATH}"

# Creating a Conda environment with Python 3.7 and installing PyMOL
RUN conda create -n matchtope_env python=3.7 -y \
# Accept channel TOS and add conda-forge channe;
RUN conda tos accept --override-channels --channel https://repo.anaconda.com/pkgs/main
RUN conda tos accept --override-channels --channel https://repo.anaconda.com/pkgs/r
RUN /bin/bash -c "conda config --prepend channels conda-forge"

# Creating a Conda environment with Python 3.10 and installing PyMOL
RUN conda create -n matchtope_env python==3.10 pymol-open-source -c conda-forge \
&& echo "source activate matchtope_env" > ~/.bashrc

# Activate conda environment and install PyMOL
RUN /bin/bash -c "source activate matchtope_env && conda install -c schrodinger pymol -y"
# Activate conda environment
RUN /bin/bash -c "source activate matchtope_env"

# Install R and R packages
RUN apt-get update && apt-get install -y r-base r-base-dev \
Expand All @@ -39,4 +45,4 @@ COPY . /MatchTope

WORKDIR /MatchTope

CMD ["/bin/bash", "-c", "source activate matchtope_env && bash run_pipsa.sh"]
CMD ["/bin/bash", "-c", "source activate matchtope_env && bash run_pipsa.sh"]