22 lines
562 B
Docker
22 lines
562 B
Docker
ARG TAG_VERSION
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ARG BASE
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FROM ${BASE}:${TAG_VERSION}
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# Install PyAutoFEP
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WORKDIR /root
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RUN <<EOT
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#!/bin/bash
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git clone https://github.com/luancarvalhomartins/PyAutoFEP.git
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micromamba create -n PyAutoFEP -c conda-forge -y rdkit openbabel matplotlib networkx pip
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micromamba run -n PyAutoFEP python -m pip install pymbar alchemlyb==0.6.0 matplotlib biopython mdanalysis
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EOT
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# Install AmberTools and Amber
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COPY file/Amber24.tar.bz2 file/AmberTools24.tar.bz2 /root
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RUN <<EOT
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#!/bin/bash
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tar -xjvf Amber24.tar.bz2
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tar -xjvf AmberTools24.tar.bz2
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EOT
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# install mmgbsa |