From 9d9308fcd49eae9ed3113986fc7f79e0d219fae2 Mon Sep 17 00:00:00 2001 From: Hong-Rui Lin Date: Tue, 9 Apr 2024 19:26:17 +0800 Subject: [PATCH] [feature] unidock tools add required dependencies (#119) * [feature] unidock tools add required dependencies * modify dockerfile package and pip package * fix:lmdb package name --------- Co-authored-by: Hong-Rui Lin Co-authored-by: dp-yuanyn --- unidock_tools/Dockerfile | 4 +--- unidock_tools/pyproject.toml | 3 ++- 2 files changed, 3 insertions(+), 4 deletions(-) diff --git a/unidock_tools/Dockerfile b/unidock_tools/Dockerfile index 7323652..95127f2 100644 --- a/unidock_tools/Dockerfile +++ b/unidock_tools/Dockerfile @@ -20,9 +20,7 @@ RUN wget --quiet -O CDPKit.sh https://github.com/molinfo-vienna/CDPKit/releases/ rm CDPKit.sh WORKDIR /opt -RUN mamba install -y ipython requests openbabel pandas -c conda-forge -RUN mamba create -y -n mgltools mgltools autogrid -c bioconda -ENV PATH $PATH:/opt/conda/envs/mgltools/bin +RUN mamba install -y ipython requests tqdm python-lmdb openbabel ambertools openmm -c conda-forge COPY . /opt/unidock_tools RUN cd /opt/unidock_tools && \ diff --git a/unidock_tools/pyproject.toml b/unidock_tools/pyproject.toml index 8b821bd..272d3f8 100644 --- a/unidock_tools/pyproject.toml +++ b/unidock_tools/pyproject.toml @@ -16,9 +16,10 @@ readme = "README.md" requires-python = ">=3.8" dependencies = [ "rdkit", + "MDAnalysis", "networkx", - "tqdm", "numpy", + "pandas", "pathos", ]