Date: Tue, 27 Jul 2021 13:17:49 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: e74986e25e06 - main - science/py-PubChemPy: New port: Simple Python wrapper around the PubChem PUG REST API Message-ID: <202107271317.16RDHn3N089389@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=e74986e25e061eb40be766759d89e545bab74089 commit e74986e25e061eb40be766759d89e545bab74089 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2021-07-27 13:00:14 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2021-07-27 13:16:51 +0000 science/py-PubChemPy: New port: Simple Python wrapper around the PubChem PUG REST API --- science/Makefile | 1 + science/py-PubChemPy/Makefile | 18 ++++++++++++++++++ science/py-PubChemPy/distinfo | 3 +++ science/py-PubChemPy/files/example.py | 5 +++++ science/py-PubChemPy/pkg-descr | 6 ++++++ 5 files changed, 33 insertions(+) diff --git a/science/Makefile b/science/Makefile index 7cf6897ba403..0981b0aa016a 100644 --- a/science/Makefile +++ b/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 diff --git a/science/py-PubChemPy/Makefile b/science/py-PubChemPy/Makefile new file mode 100644 index 000000000000..a187183c085d --- /dev/null +++ b/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> diff --git a/science/py-PubChemPy/distinfo b/science/py-PubChemPy/distinfo new file mode 100644 index 000000000000..5f989603e6df --- /dev/null +++ b/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 diff --git a/science/py-PubChemPy/files/example.py b/science/py-PubChemPy/files/example.py new file mode 100644 index 000000000000..1154ac1f1622 --- /dev/null +++ b/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) diff --git a/science/py-PubChemPy/pkg-descr b/science/py-PubChemPy/pkg-descr new file mode 100644 index 000000000000..75d7c85cf972 --- /dev/null +++ b/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
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