🤖 Bump RDKit version to Release_2024_09_4 (#119) [skip ci]

* Set RDKit version to Release_2024_09_4

* Number of descriptors has changed

* Set MACOSX_DEPLOYMENT_TARGET to 10.15 for macOS  x86_64

* Adjust macos dev target [skip ci]

---------

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

Author: 3 people

README.md

@@ -22,7 +22,7 @@ Please open an issue if you find something missing or not working as expected.
 | ------- | ------- | --- | --------------------------------------------------- | -------------- | --- | ---- | ---- | ---- | ---- | -------------- |
 | Linux   | intel   | 64  | glibc >= 2.28 (e.g., Ubuntu 18.04+, CentOS 6+, ...) | last: 2024.3.5 | ✔️   | ✔️    | ✔️    | ✔️    | ✔️    | Github Actions |
 | Linux   | aarch64 | 64  | glibc >= 2.28 (e.g., Raspberry Pi, ...)             | last: 2024.3.5 | ✔️   | ✔️    | ✔️    | ✔️    | ✔️    | Circle CI      |
-| macOS   | intel   | 64  | >= macOS 10.13                                      | last: 2024.3.5 | ✔️   | ✔️    | ✔️    | ✔️    | ✔️    | Github Actions |
+| macOS   | intel   | 64  | >= macOS 10.15                                      | last: 2024.3.5 | ✔️   | ✔️    | ✔️    | ✔️    | ✔️    | Github Actions |
 | macOS   | armv8   | 64  | >= macOS 11, M1 hardware                            | last: 2024.3.5 | ✔️   | ✔️    | ✔️    | ✔️    |  ✔️   | Github Actions |
 | Windows | intel   | 64  |                                                     | last: 2024.3.5 | ✔️   | ✔️    | ✔️    | ✔️    | ✔️    | Github Actions |
 

pyproject.toml

@@ -55,8 +55,8 @@ repair-wheel-command = [
 # The delocate-wheel command verifies the MACOSX_DEPLOYMENT_TARGET version of the libraries.
 # Since the build platform's macOS version differs from the deployment target, we need to specify it explicitly here.
 # delocate reads the target from the environment variable.
-# The target for x86_64 is set to 10.13.
-environment = { MACOSX_DEPLOYMENT_TARGET="10.13" }
+# The target for x86_64 is set to 10.15.
+environment = { MACOSX_DEPLOYMENT_TARGET="10.15" }
 
 [[tool.cibuildwheel.overrides]]
 # The target for arm64 is 11.0

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_2024_09_3"
+rdkit_tag = "Release_2024_09_4"
 
 with open("README.md", "r", encoding="utf-8") as fh:
     long_description = fh.read()
@@ -266,7 +266,7 @@ def to_win_path(pt: Path):
             options += [
                 # macOS < 10.13 has a incomplete C++17 implementation
                 # See https://github.com/kuelumbus/rdkit-pypi/pull/85 for a discussion
-                f"-DCMAKE_OSX_DEPLOYMENT_TARGET={os.environ.get('MACOSX_DEPLOYMENT_TARGET', '10.13')}",
+                f"-DCMAKE_OSX_DEPLOYMENT_TARGET={os.environ.get('MACOSX_DEPLOYMENT_TARGET', '10.15')}",
             ]
 
         # Modifications for MacOS arm64 (M1 hardware)

tests/test_main.py

@@ -4,7 +4,8 @@ def test_descriptor():
     from rdkit.Chem import Descriptors
     # Was 209 but changed to 211 in Release_2023_09_1
     # Is 210 from Release_2023_09_3
-    assert len(Descriptors._descList) == 210
+    # Is 217 from Release_2024_09_4
+    assert len(Descriptors._descList) == 217
 
 
 def test_3d_descriptors():