diff --git a/install.sh b/install.sh index 6837bfb..c38480f 100644 --- a/install.sh +++ b/install.sh @@ -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: $1"; exit 1;; esac shift @@ -104,7 +105,13 @@ if [ "$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." diff --git a/pyproject.toml b/pyproject.toml index 8f1afc7..e044a10 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -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"