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ersilia-os / eos2re5

A platform for systematic ADME evaluation of drug molecules
GNU General Public License v3.0
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Modify Dockerfile for conda-issue #7

Closed ZakiaYahya closed 1 year ago

ZakiaYahya commented 1 year ago

Following is the changes done in dockerfile to resolve "conda-issue"

RUN wget https://anaconda.org/conda-forge/openbabel/3.0.0/download/linux-64/openbabel-3.0.0-py27hdef5451_1.tar.bz2
RUN conda install -n eos2re5-py27 openbabel-3.0.0-py27hdef5451_1.tar.bz2
RUN conda install -n eos2re5-py27 -c conda-forge mopac
RUN conda install -n eos2re5-py27 pip -y
RUN conda init bash && source ~/.bashrc && conda activate eos2re5-py27 && pip install scikit-learn==0.17.1 && pip install scipy==1.2.3 && conda deactivate