francecosta/tadoss repository overview

FROM continuumio/miniconda3:22.11.1
LABEL version="v0.0.1" maintainer="Francesco Costa <[email protected]>"

RUN git clone https://github.com/lafita/tadoss.git
WORKDIR /tadoss
RUN head -n 10 ./environment.yaml > ./new_environment.yaml
RUN conda env create -f ./new_environment.yaml
RUN . ~/.bashrc && \
    /opt/conda/bin/conda init bash
RUN echo "source activate tadoss" > ~/.bashrc
ENV PATH /opt/conda/envs/tadoss/bin:$PATH
SHELL ["conda", "run", "-n", "tadoss", "/bin/bash", "-c"]

RUN conda install R
RUN Rscript -e "install.packages(c('ggplot2', 'dplyr', 'bio3d', 'argparse', 'optparse'), repos = 'https://cloud.r-project.org')"
RUN conda install -c conda-forge r-devtools
RUN conda install -c conda-forge r-nloptr
RUN Rscript -e "library('devtools');install_github('lafita/edmcr')"

ENV PATH /tadoss/:$PATH

WORKDIR /workdir

docker run --rm -it --entrypoint bash --platform linux/amd64 francecosta/tadoss:v0.0.1 tadoss -h

docker run --rm -it --entrypoint bash --platform linux/amd64 francecosta/tadoss:v0.0.1 tadoss -f file.pdb

singularity pull tadoss.sif docker://francecosta/tadoss:v0.0.1

singularity exec ./tadoss.sif /bin/bash tadoss -h

singularity exec ./tadoss.sif /bin/bash tadoss -f file.pdb