git: e42721f76d70 - main - science/py-pubchempy: New port: Python wrapper for the PubChem PUG REST API

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=e42721f76d70eb046ac8504aeb60fdc65f72450e

commit e42721f76d70eb046ac8504aeb60fdc65f72450e
Author:     Yuri Victorovich <[email protected]>
AuthorDate: 2026-08-01 06:36:53 +0000
Commit:     Yuri Victorovich <[email protected]>
CommitDate: 2026-08-01 06:50:07 +0000

    science/py-pubchempy: New port: Python wrapper for the PubChem PUG REST API
---
 science/Makefile                                |  1 +
 science/py-pubchempy/Makefile                   | 24 +++++++++++++++++
 science/py-pubchempy/distinfo                   |  3 +++
 science/py-pubchempy/files/patch-pyproject.toml | 35 +++++++++++++++++++++++++
 science/py-pubchempy/pkg-descr                  |  4 +++
 5 files changed, 67 insertions(+)

diff --git a/science/Makefile b/science/Makefile
index c534521facde..15771d0291c1 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -415,6 +415,7 @@
     SUBDIR += py-plumed
     SUBDIR += py-pnetcdf
     SUBDIR += py-probeinterface
+    SUBDIR += py-pubchempy
     SUBDIR += py-pupynere
     SUBDIR += py-py3Dmol
     SUBDIR += py-pyaixi
diff --git a/science/py-pubchempy/Makefile b/science/py-pubchempy/Makefile
new file mode 100644
index 000000000000..ba9aa414b5d0
--- /dev/null
+++ b/science/py-pubchempy/Makefile
@@ -0,0 +1,24 @@
+PORTNAME=	pubchempy
+DISTVERSION=	1.0.5
+CATEGORIES=	science python
+MASTER_SITES=	PYPI
+PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
+
+MAINTAINER=	[email protected]
+COMMENT=	Python wrapper for the PubChem PUG REST API
+WWW=		https://github.com/mcs07/PubChemPy
+
+LICENSE=	MIT
+
+BUILD_DEPENDS=	${PYTHON_PKGNAMEPREFIX}setuptools>=61.0:devel/py-setuptools@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}wheel>=0:devel/py-wheel@${PY_FLAVOR}
+
+USES=		python:3.10+
+USE_PYTHON=	autoplist pep517
+
+NO_ARCH=	yes
+
+# tests as of 1.0.5: not enabled because every upstream test queries the live
+# PubChem REST API, which is unavailable in the clean poudriere test environment.
+
+.include <bsd.port.mk>
diff --git a/science/py-pubchempy/distinfo b/science/py-pubchempy/distinfo
new file mode 100644
index 000000000000..8775f06a5579
--- /dev/null
+++ b/science/py-pubchempy/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1785523733
+SHA256 (pubchempy-1.0.5.tar.gz) = 08f0b2a82a5caa5d61e14935d655da554602d7b5686fe661ab584c882ffff623
+SIZE (pubchempy-1.0.5.tar.gz) = 26814
diff --git a/science/py-pubchempy/files/patch-pyproject.toml b/science/py-pubchempy/files/patch-pyproject.toml
new file mode 100644
index 000000000000..43c22d5a722d
--- /dev/null
+++ b/science/py-pubchempy/files/patch-pyproject.toml
@@ -0,0 +1,35 @@
+-- Normalize the project name to lowercase and fix invalid PEP 621 license
+-- declaration. Upstream places license-files under [project], which is not
+-- allowed by PEP 621, and uses license = "MIT" instead of the PEP 621 text
+-- form. Newer setuptools rejects the resulting [project] table. Lowercasing
+-- the name also makes the produced wheel match the filename the ports
+-- PEP 517 installer expects.
+-- The setuptools requirement is lowered to the version available in ports.
+--- pyproject.toml.orig
++++ pyproject.toml
+@@ -1,11 +1,10 @@
+ [project]
+-name = "PubChemPy"
++name = "pubchempy"
+ version = "1.0.5"
+ description = "A simple Python wrapper around the PubChem PUG REST API."
+ readme = "README.md"
+ authors = [{ name = "Matt Swain", email = "[email protected]" }]
+-license = "MIT"
+-license-files = ["LICENSE"]
++license = {text = "MIT"}
+ requires-python = ">=3.10"
+ dependencies = []
+ keywords = ["pubchem", "python", "rest", "api", "chemistry", "cheminformatics"]
+@@ -54,9 +53,10 @@
+
+ [tool.setuptools]
+ py-modules = ["pubchempy"]
++license-files = ["LICENSE"]
+
+ [build-system]
+-requires = ["setuptools>=77.0.3"]
++requires = ["setuptools>=61.0"]
+ build-backend = "setuptools.build_meta"
+
+ [tool.pytest.ini_options]
diff --git a/science/py-pubchempy/pkg-descr b/science/py-pubchempy/pkg-descr
new file mode 100644
index 000000000000..4b8673135e00
--- /dev/null
+++ b/science/py-pubchempy/pkg-descr
@@ -0,0 +1,4 @@
+PubChemPy provides a way to interact with PubChem in Python. It allows
+chemical searches by name, substructure and similarity, chemical
+standardization, conversion between chemical file formats, depiction
+and retrieval of chemical properties.