From b64ad52d0e89744d23926ebbacd680e38e439cdc Mon Sep 17 00:00:00 2001
From: Albert Feghaly <albert.feghaly@umontreal.ca>
Date: Tue, 23 Sep 2025 10:48:02 -0400
Subject: [PATCH 1/2] Add --wheel option to install.sh

---
 install.sh | 9 ++++++++-
 1 file changed, 8 insertions(+), 1 deletion(-)

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."

From a216d5c06a761e7f19905f1f697f6a334b621144 Mon Sep 17 00:00:00 2001
From: Albert Feghaly <albert.feghaly@umontreal.ca>
Date: Tue, 23 Sep 2025 10:48:41 -0400
Subject: [PATCH 2/2] Change the deprecated rdkit-pypi repo to rdkit

---
 pyproject.toml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

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"