PDB-REDO / alphafill

AlphaFill is an algorithm based on sequence and structure similarity that “transplants” missing compounds to the AlphaFold models. By adding the molecular context to the protein structures, the models can be more easily appreciated in terms of function and structure integrity.
https://alphafill.eu
BSD 2-Clause "Simplified" License
89 stars 16 forks source link

Installation in docker #27

Closed Nick-Mul closed 1 year ago

Nick-Mul commented 1 year ago

Hello, this program looks really useful but all this C stuff is making me feel a bit of an idiot ;) !

I seem to be running into a few problems with the mrc install, and in the final sets of the alphafill build.

I would be very grateful for any tips you had to get this working, my ugly Dockerfile is below!

Best regards, Nick

root@f395d95b5b9d:~/alphafill/build# cmake .. -DCMAKE_BUILD_TYPE=Release Using resources compiled with /usr/local/bin/mrc CMake Error at CMakeLists.txt:101 (find_package): By not providing "Findzeep.cmake" in CMAKE_MODULE_PATH this project has asked CMake to find a package configuration file provided by "zeep", but CMake did not find one.

Could not find a package configuration file provided by "zeep" (requested version 5.1.8) with any of the following names:

zeepConfig.cmake
zeep-config.cmake

Add the installation prefix of "zeep" to CMAKE_PREFIX_PATH or set "zeep_DIR" to a directory containing one of the above files. If "zeep" provides a separate development package or SDK, be sure it has been installed.

 FROM ubuntu:20.04

ENV TZ=Europe/London
RUN ln -snf /usr/share/zoneinfo/$TZ /etc/localtime && echo $TZ > /etc/timezone

RUN apt update ; apt upgrade -y ; apt-get -y install build-essential \
 git \
 cmake \
 wget \
 libzeep-dev \
 libc++1 \
 libpq-dev \
 libpqxx-dev \
 zlib1g-dev \
 curl

WORKDIR /root/
RUN git clone https://github.com/mhekkel/libmcfp.git; \
    cd libmcfp \
    mkdir build \
    cd build; \
    cmake .. \
    cmake --build . \
    cmake --install .

WORKDIR /root/
RUN git clone https://github.com/mhekkel/mrc.git; \
    cp -r libmcfp mrc; \
    cd mrc; \
    mkdir build; \
    cd build; \
    cmake .. \
    cmake --build . \
    cmake --install .

WORKDIR /root/
RUN git clone https://github.com/PDB-REDO/libcifpp.git; \
    cd libcifpp; \
    cmake -S . -B build -DCMAKE_INSTALL_PREFIX=$HOME/.local -DCMAKE_BUILD_TYPE=Release; \
    cmake --build build; \
    cmake --install build

RUN apt remove yarn
RUN curl -sS https://dl.yarnpkg.com/debian/pubkey.gpg | apt-key add -
RUN echo "deb https://dl.yarnpkg.com/debian/ stable main" | tee /etc/apt/sources.list.d/yarn.list
RUN apt-get update && apt-get -y install yarn

RUN curl -sL https://deb.nodesource.com/setup_16.x -o /tmp/nodesource_setup.sh
RUN sh /tmp/nodesource_setup.sh
RUN apt install -y nodejs

RUN git clone https://github.com/PDB-REDO/alphafill; cd alphafill; yarn;
    mkdir build;\ cd build; cmake .. -DCMAKE_BUILD_TYPE=Release; \
    cmake --build .\
huiwenke commented 1 year ago

Here is an available docker image for v1.2.1: https://hub.docker.com/r/230218818/alphafill. Please note the versions of dependencies.

Nick-Mul commented 1 year ago

What an elegant Dockerfile, thank you so much.

Yang-Wang-2020 commented 5 months ago

Thank you so much for the dockerfile!!!!