blob: 26359ec0a55401ff1209f55d34de3c55ca279ad1 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
|
FROM ubuntu:20.04 AS builder
LABEL maintainer="Navan Chauhan <navanchauhan@gmail.com>" \
org.label-schema.name="Curie Module" \
org.label-schema.description="https://navanchauhan.github.io/Curie"
ENV DEBIAN_FRONTEND noninteractive
RUN apt-get update && apt-get install -y \
git \
libopenbabel-dev \
libopenbabel6 \
pymol \
python3-distutils \
python3-lxml \
python3-openbabel \
python3-pymol \
python3-pip \
openbabel \
autodock-vina \
pandoc \
texlive-xetex \
imagemagick \
&& apt-get clean && rm -rf /var/lib/apt/lists/*
# Download PLIP source code
WORKDIR /src
RUN git clone https://github.com/navanchauhan/plip /src/source
WORKDIR /src/source
RUN python3 setup.py install
RUN mv /src/source/plip /src/plip
RUN rm -r /src/source
WORKDIR /src/plip
# scripts
WORKDIR /src
COPY scripts/ scripts/
RUN chmod +x /src/scripts/main.sh
RUN python3 -m pip install untangle tabulate
# execute tests
WORKDIR /src/plip/test
RUN chmod +x run_all_tests.sh
RUN ./run_all_tests.sh
WORKDIR /src
# set entry point to plipcmd.py
#ENTRYPOINT ["python3", "/src/plip/plipcmd.py"]
ENTRYPOINT [ "/src/scripts/main.sh" ]
|
