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mwang87 committed Sep 27, 2024
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13 changes: 9 additions & 4 deletions Dockerfile
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FROM continuumio/miniconda3:4.10.3
FROM ubuntu:22.04
MAINTAINER Mingxun Wang "[email protected]"

RUN apt-get update && apt-get install -y build-essential libarchive-dev
RUN apt-get update && apt-get install -y build-essential libarchive-dev wget vim

# installing mamba
RUN conda install -c conda-forge mamba
# Install Mamba
ENV CONDA_DIR /opt/conda
RUN wget https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-Linux-x86_64.sh -O ~/miniforge.sh && /bin/bash ~/miniforge.sh -b -p /opt/conda
ENV PATH=$CONDA_DIR/bin:$PATH

# Adding to bashrc
RUN echo "export PATH=$CONDA_DIR:$PATH" >> ~/.bashrc

RUN mamba create -n rdkit -c rdkit rdkit=2019.09.3.0

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