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Fix rdkit repo #42

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Fix rdkit repo #42

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b64ad52
Add --wheel option to install.sh
feghalya Sep 23, 2025
a216d5c
Change the deprecated rdkit-pypi repo to rdkit
feghalya Sep 23, 2025
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9 changes: 8 additions & 1 deletion install.sh
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Original file line number Diff line number Diff line change
Expand Up @@ -7,6 +7,7 @@ while [[ "$#" -gt 0 ]]; do
-f|--force) force_flag="true";;
-r|--rebuild) rebuild_flag="true";;
-g|--git-pull) git_pull_flag="true";;
-w|--wheel) wheel_flag="true";;
*) echo "Error: Unknown parameter passed: $1"; exit 1;;
esac
shift
Expand Down Expand Up @@ -104,7 +105,13 @@ if [ "$dir_name" == "pydock3" ]; then
fi
fi

pip install "$target_whl_file"
# Do not install if the goal is to simply build a wheel
if [ -z "$wheel_flag" ]; then
pip install "$target_whl_file"
else
echo "Skipping pip installation as requested by the --wheel flag."
fi

exit 0
else
echo "Error: The current working directory dirname is NOT 'pydock3'. Exiting."
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2 changes: 1 addition & 1 deletion pyproject.toml
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Expand Up @@ -18,7 +18,7 @@ yamale = "^4.0.4"
oyaml = "^1.0"
networkx = "^2.8"
matplotlib = "^3.5.1"
rdkit-pypi = "^2022.3.2"
rdkit = "^2022.3.2"
pandas = "^1.4.2"
seaborn = "^0.13.2"
joypy = "^0.2.6"
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