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chemical_checker
Commits
4984d062
Commit
4984d062
authored
Jun 17, 2021
by
Martino Bertoni
🌋
Browse files
fix missing argument
parent
8f30a528
Pipeline
#2456
failed with stages
in 48 minutes and 39 seconds
Changes
1
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container/singularity/cc_py37.def
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4984d062
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@@ -62,7 +62,7 @@ From: centos:8
source activate py37
# conda-specific packages (~1 min)
conda install numpy==1.19.2
# we fix numpy version because of TF
conda install
-y
numpy==1.19.2 # we fix numpy version because of TF
conda install -y -c conda-forge rdkit # Open-Source Cheminformatics Software
conda install -y -c openbabel openbabel # chemical toolbox
conda install -y mkl-service # change the number of CPU’s MKL is using
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