science/py-PubChemPy: New port: Simple Python wrapper around the PubChem PUG REST API

science/Makefile

@@ -220,6 +220,7 @@
     SUBDIR += py-MDAnalysis
     SUBDIR += py-MDAnalysisTests
     SUBDIR += py-OpenFermion
+    SUBDIR += py-PubChemPy
     SUBDIR += py-PyFR
     SUBDIR += py-SimpleSpectral
     SUBDIR += py-abipy

science/py-PubChemPy/Makefile

@@ -0,0 +1,18 @@
+PORTNAME=	PubChemPy
+DISTVERSION=	1.0.4
+CATEGORIES=	science python
+MASTER_SITES=	CHEESESHOP
+PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Simple Python wrapper around the PubChem PUG REST API
+
+LICENSE=	MIT
+LICENSE_FILE=	${WRKSRC}/LICENSE
+
+USES=		python
+USE_PYTHON=	distutils autoplist
+
+NO_ARCH=	yes
+
+.include <bsd.port.mk>

science/py-PubChemPy/distinfo

@@ -0,0 +1,3 @@
+TIMESTAMP = 1627390335
+SHA256 (PubChemPy-1.0.4.tar.gz) = 24e9dc2fc90ab153b2764bf805e510b1410700884faf0510a9e7cf0d61d8ed0e
+SIZE (PubChemPy-1.0.4.tar.gz) = 29767

science/py-PubChemPy/files/example.py

@@ -0,0 +1,5 @@
+from pubchempy import get_compounds, Compound
+comp = Compound.from_cid(1423)
+print(comp.isomeric_smiles)
+comps = get_compounds('Aspirin', 'name')
+print(comps[0].xlogp)

science/py-PubChemPy/pkg-descr

@@ -0,0 +1,6 @@
+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.
+
+WWW: https://github.com/mcs07/PubChemPy