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|
%global _empty_manifest_terminate_build 0
Name: python-rcsb.utils.chem
Version: 0.78
Release: 1
Summary: RCSB Python Chemical Utility Classes
License: Apache 2.0
URL: https://github.com/rcsb/py-rcsb_utils_chem
Source0: https://mirrors.aliyun.com/pypi/web/packages/b0/79/21a15f6b3358e5d023ac84002d2a02e550d547d34de69829fe1501fc7fe9/rcsb.utils.chem-0.78.tar.gz
BuildArch: noarch
%description
# py-rcsb_utils_chem
[](https://dev.azure.com/rcsb/RCSB%20PDB%20Python%20Projects/_build/latest?definitionId=20&branchName=master)
RCSB Python tools for accessing and annotating PDB chemical components definitions.
## Introduction
Utilities for managing, comparing and searching PDB chemical component definitions.
This module has internal dependencies on: OpenEye OECHEM toolkits, RDKIT,
OpenBabel/Pybel, and CACTVS. These dependencies require separate installation
that is described with each chemical package.
### Installation
Download the library source software from the project repository:
```bash
git clone --recurse-submodules https://github.com/rcsb/py-rcsb_utils_chem.git
```
Optionally, run test suite (Python versions 3.8) using
[setuptools](https://setuptools.readthedocs.io/en/latest/) or
[tox](http://tox.readthedocs.io/en/latest/example/platform.html):
```bash
pip install -r requirements.txt
python setup.py test
or simply run:
tox
```
Installation is via the program [pip](https://pypi.python.org/pypi/pip). To run tests
from the source tree, the package must be installed in editable mode (i.e. -e):
```bash
pip install -e .
```
%package -n python3-rcsb.utils.chem
Summary: RCSB Python Chemical Utility Classes
Provides: python-rcsb.utils.chem
BuildRequires: python3-devel
BuildRequires: python3-setuptools
BuildRequires: python3-pip
%description -n python3-rcsb.utils.chem
# py-rcsb_utils_chem
[](https://dev.azure.com/rcsb/RCSB%20PDB%20Python%20Projects/_build/latest?definitionId=20&branchName=master)
RCSB Python tools for accessing and annotating PDB chemical components definitions.
## Introduction
Utilities for managing, comparing and searching PDB chemical component definitions.
This module has internal dependencies on: OpenEye OECHEM toolkits, RDKIT,
OpenBabel/Pybel, and CACTVS. These dependencies require separate installation
that is described with each chemical package.
### Installation
Download the library source software from the project repository:
```bash
git clone --recurse-submodules https://github.com/rcsb/py-rcsb_utils_chem.git
```
Optionally, run test suite (Python versions 3.8) using
[setuptools](https://setuptools.readthedocs.io/en/latest/) or
[tox](http://tox.readthedocs.io/en/latest/example/platform.html):
```bash
pip install -r requirements.txt
python setup.py test
or simply run:
tox
```
Installation is via the program [pip](https://pypi.python.org/pypi/pip). To run tests
from the source tree, the package must be installed in editable mode (i.e. -e):
```bash
pip install -e .
```
%package help
Summary: Development documents and examples for rcsb.utils.chem
Provides: python3-rcsb.utils.chem-doc
%description help
# py-rcsb_utils_chem
[](https://dev.azure.com/rcsb/RCSB%20PDB%20Python%20Projects/_build/latest?definitionId=20&branchName=master)
RCSB Python tools for accessing and annotating PDB chemical components definitions.
## Introduction
Utilities for managing, comparing and searching PDB chemical component definitions.
This module has internal dependencies on: OpenEye OECHEM toolkits, RDKIT,
OpenBabel/Pybel, and CACTVS. These dependencies require separate installation
that is described with each chemical package.
### Installation
Download the library source software from the project repository:
```bash
git clone --recurse-submodules https://github.com/rcsb/py-rcsb_utils_chem.git
```
Optionally, run test suite (Python versions 3.8) using
[setuptools](https://setuptools.readthedocs.io/en/latest/) or
[tox](http://tox.readthedocs.io/en/latest/example/platform.html):
```bash
pip install -r requirements.txt
python setup.py test
or simply run:
tox
```
Installation is via the program [pip](https://pypi.python.org/pypi/pip). To run tests
from the source tree, the package must be installed in editable mode (i.e. -e):
```bash
pip install -e .
```
%prep
%autosetup -n rcsb.utils.chem-0.78
%build
%py3_build
%install
%py3_install
install -d -m755 %{buildroot}/%{_pkgdocdir}
if [ -d doc ]; then cp -arf doc %{buildroot}/%{_pkgdocdir}; fi
if [ -d docs ]; then cp -arf docs %{buildroot}/%{_pkgdocdir}; fi
if [ -d example ]; then cp -arf example %{buildroot}/%{_pkgdocdir}; fi
if [ -d examples ]; then cp -arf examples %{buildroot}/%{_pkgdocdir}; fi
pushd %{buildroot}
if [ -d usr/lib ]; then
find usr/lib -type f -printf "\"/%h/%f\"\n" >> filelist.lst
fi
if [ -d usr/lib64 ]; then
find usr/lib64 -type f -printf "\"/%h/%f\"\n" >> filelist.lst
fi
if [ -d usr/bin ]; then
find usr/bin -type f -printf "\"/%h/%f\"\n" >> filelist.lst
fi
if [ -d usr/sbin ]; then
find usr/sbin -type f -printf "\"/%h/%f\"\n" >> filelist.lst
fi
touch doclist.lst
if [ -d usr/share/man ]; then
find usr/share/man -type f -printf "\"/%h/%f.gz\"\n" >> doclist.lst
fi
popd
mv %{buildroot}/filelist.lst .
mv %{buildroot}/doclist.lst .
%files -n python3-rcsb.utils.chem -f filelist.lst
%dir %{python3_sitelib}/*
%files help -f doclist.lst
%{_docdir}/*
%changelog
* Thu Jun 08 2023 Python_Bot <Python_Bot@openeuler.org> - 0.78-1
- Package Spec generated
|
