From 4be08f7bdd77991e9e453c1cda863c3f20c338d5 Mon Sep 17 00:00:00 2001
From: Navan Chauhan <navanchauhan@gmail.com>
Date: Thu, 2 Jul 2020 20:48:33 +0530
Subject: initial commit

---
 Dockerfile | 44 ++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 44 insertions(+)
 create mode 100644 Dockerfile

(limited to 'Dockerfile')

diff --git a/Dockerfile b/Dockerfile
new file mode 100644
index 0000000..345dbd9
--- /dev/null
+++ b/Dockerfile
@@ -0,0 +1,44 @@
+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
+
+# copy PLIP source code
+WORKDIR /src
+ADD plip/ plip/
+RUN chmod +x plip/plipcmd.py
+ENV PYTHONPATH $PYTHONPATH:/src
+
+# execute tests
+#WORKDIR /src/plip/test
+#RUN chmod +x run_all_tests.sh
+#RUN ./run_all_tests.sh
+#WORKDIR /
+
+# scripts
+WORKDIR /src
+ADD scripts/ scripts/
+RUN chmod +x /src/scripts/main.sh
+RUN python3 -m pip install untangle tabulate
+
+
+# set entry point to plipcmd.py
+#ENTRYPOINT  ["python3", "/src/plip/plipcmd.py"]
+ENTRYPOINT [ "/src/scripts/main.sh" ]
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