🤖 Bump RDKit version to Release_2025_03_3 (#131) [skip ci]

* Set RDKit version to Release_2025_03_3

* Fix and restrict  rdkit_tag replacement on first occurrence

* Bump to cibuildwheel 3.0.0

* comment cherry picking code

* Set RDKit version to Release_2025_03_3

* Revert "Set RDKit version to Release_2025_03_3"

This reverts commit 4f0f151.

---------

Co-authored-by: Create or Update Pull Request Action <[email protected]>
Co-authored-by: Christopher Kuenneth <[email protected]>

Author: 3 people

.circleci/config.yml

@@ -18,7 +18,7 @@ jobs:
             CIBW_ARCHS: aarch64
 
           command: |
-            python3 -m pip install cibuildwheel==2.22.0
+            python3 -m pip install cibuildwheel==3.0.0
             python3 -m cibuildwheel --output-dir wheelhouse
       - store_artifacts:
           path: wheelhouse/

.github/workflows/check_rdkit_version.yml

@@ -28,7 +28,7 @@ jobs:
           rm -fr rdkit
           echo "changed=false" >> $GITHUB_OUTPUT
           if [[ "$new_tag" != "$current_tag" ]]; then
-          sed -i "s/rdkit_tag =.*/rdkit_tag = \"$new_tag\"/g" setup.py
+          sed -i "0,/rdkit_tag/ s/rdkit_tag =.*/rdkit_tag = \"$new_tag\"/g" setup.py
           echo "changed=true" >> $GITHUB_OUTPUT
           echo "new_tag=${new_tag}" >> $GITHUB_OUTPUT
           fi

.github/workflows/wheels.yml

@@ -158,7 +158,7 @@ jobs:
             cd C:\\rdkit
             echo "C:\\libs" >> $GITHUB_PATH
           fi
-          python -m pip install cibuildwheel==2.22.0
+          python -m pip install cibuildwheel==3.0.0
           python -m cibuildwheel --output-dir wheelhouse
         shell: bash
 

setup.py

@@ -12,7 +12,7 @@
 from setuptools.command.build_ext import build_ext as build_ext_orig
 
 # RDKit version to build (tag from github repository)
-rdkit_tag = "Release_2025_03_2"
+rdkit_tag = "Release_2025_03_3"
 
 with open("README.md", "r", encoding="utf-8") as fh:
     long_description = fh.read()
@@ -156,22 +156,21 @@ def build_rdkit(self, ext):
         # Start build process
         os.chdir(str("rdkit"))
 
-        if rdkit_tag == "Release_2025_03_2":
-            # https://github.com/rdkit/rdkit/pull/8399/commits/e5b1e3caf0c362139a5905575b5f995c470b9300
-            check_call(["git", "config", "--global", "user.email", '"[email protected]"'])
-            check_call(["git", "config", "--global", "user.name", '"Your Name"'])
-
-            check_call(["git", "fetch", "origin", "pull/8477/head:tag_release"])
-            check_call(
-                [
-                    "git",
-                    "cherry-pick",
-                    "--strategy=recursive",
-                    "-X",
-                    "theirs",
-                    "0b8fc6fbf7bee2a0de34daee6088aeb8c8036272",
-                ]
-            )
+        # if rdkit_tag == "Release_2025_03_3":
+        #     # https://github.com/rdkit/rdkit/pull/8399/commits/e5b1e3caf0c362139a5905575b5f995c470b9300
+        #     check_call(["git", "config", "--global", "user.email", '"[email protected]"'])
+        #     check_call(["git", "config", "--global", "user.name", '"Your Name"'])
+        #     check_call(["git", "fetch", "origin", "pull/8477/head:tag_release"])
+        #     check_call(
+        #         [
+        #             "git",
+        #             "cherry-pick",
+        #             "--strategy=recursive",
+        #             "-X",
+        #             "theirs",
+        #             "0b8fc6fbf7bee2a0de34daee6088aeb8c8036272",
+        #         ]
+        #     )
 
         import fileinput