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|
%global _empty_manifest_terminate_build 0
Name: python-reinvent-scoring
Version: 0.0.73
Release: 1
Summary: Scoring functions for Reinvent
License: MIT License
URL: https://github.com/MolecularAI/reinvent-scoring.git
Source0: https://mirrors.aliyun.com/pypi/web/packages/02/a0/a088deb12f3d80e57195f47ec1348c4d7a3563d2de0f471e916555008dca/reinvent_scoring-0.0.73.tar.gz
BuildArch: noarch
%description
# Introduction
This package contains the scoring functions for REINVENT.
# Installation
To install in REINVENT's environment either install from repo or use `pip install reinvent-scoring` for the latest
official release.
# Developing
## Setup environment
You can use Conda to create an environment with all the necessary packages installed.
```
$ conda env create -f reinvent_scoring
[...]
$ conda activate reinvent_scoring
```
## Run tests
The tests use the `unittest` package testing framework. Before you can run the tests make sure that you have created a
`config.json`file in the `reinvent_scoring/configs` directory. There is an example config in the same directory, which
you can base your own config off of. Make sure that you set `MAIN_TEST_PATH` to a non-existent directory; it is where
temporary files will be written during the tests; if it is set to an existing directory, that directory will be removed
once the tests have finished.
Some tests require a proprietary OpenEye license; you have to set up a few things to make the tests read your
license. The simple way is to just set the `OE_LICENSE` environment variable to the path of the file containing the
license. If you just want to set the license in the `reinvent_scoring` Conda environment, it is a bit more complicated,
but you only have to do it once.
```
(reinvent-scoring) $ cd $CONDA_PREFIX
$ mkdir -p etc/conda/activate.d
$ mkdir -p etc/conda/deactivate.d
```
Put the following in `etc/conda/activate.d/env_vars.sh`.
```
#!/bin/sh
export OE_LICENSE='</path/to/your/oe_license/file>'
```
And put the following in `etc/conda/deactivate.d/env_vars.sh`.
```
#!/bin/sh
unset OE_LICENSE
```
Once you have created the files, deactivate and re-activate the environment, and `echo $OE_LICENSE` should output the
path to the license file.
Once you have created a config file and configured your environment, you can run the tests, located in the
`unittest_reinvent` directory, by running
```
$ python main_test.py
```
# Building
- Building: `python setup.py sdist bdist_wheel`
- Upload build to test: `python -m twine upload --repository testpypi dist/*`
- Upload build: `python -m twine upload dist/*`
%package -n python3-reinvent-scoring
Summary: Scoring functions for Reinvent
Provides: python-reinvent-scoring
BuildRequires: python3-devel
BuildRequires: python3-setuptools
BuildRequires: python3-pip
%description -n python3-reinvent-scoring
# Introduction
This package contains the scoring functions for REINVENT.
# Installation
To install in REINVENT's environment either install from repo or use `pip install reinvent-scoring` for the latest
official release.
# Developing
## Setup environment
You can use Conda to create an environment with all the necessary packages installed.
```
$ conda env create -f reinvent_scoring
[...]
$ conda activate reinvent_scoring
```
## Run tests
The tests use the `unittest` package testing framework. Before you can run the tests make sure that you have created a
`config.json`file in the `reinvent_scoring/configs` directory. There is an example config in the same directory, which
you can base your own config off of. Make sure that you set `MAIN_TEST_PATH` to a non-existent directory; it is where
temporary files will be written during the tests; if it is set to an existing directory, that directory will be removed
once the tests have finished.
Some tests require a proprietary OpenEye license; you have to set up a few things to make the tests read your
license. The simple way is to just set the `OE_LICENSE` environment variable to the path of the file containing the
license. If you just want to set the license in the `reinvent_scoring` Conda environment, it is a bit more complicated,
but you only have to do it once.
```
(reinvent-scoring) $ cd $CONDA_PREFIX
$ mkdir -p etc/conda/activate.d
$ mkdir -p etc/conda/deactivate.d
```
Put the following in `etc/conda/activate.d/env_vars.sh`.
```
#!/bin/sh
export OE_LICENSE='</path/to/your/oe_license/file>'
```
And put the following in `etc/conda/deactivate.d/env_vars.sh`.
```
#!/bin/sh
unset OE_LICENSE
```
Once you have created the files, deactivate and re-activate the environment, and `echo $OE_LICENSE` should output the
path to the license file.
Once you have created a config file and configured your environment, you can run the tests, located in the
`unittest_reinvent` directory, by running
```
$ python main_test.py
```
# Building
- Building: `python setup.py sdist bdist_wheel`
- Upload build to test: `python -m twine upload --repository testpypi dist/*`
- Upload build: `python -m twine upload dist/*`
%package help
Summary: Development documents and examples for reinvent-scoring
Provides: python3-reinvent-scoring-doc
%description help
# Introduction
This package contains the scoring functions for REINVENT.
# Installation
To install in REINVENT's environment either install from repo or use `pip install reinvent-scoring` for the latest
official release.
# Developing
## Setup environment
You can use Conda to create an environment with all the necessary packages installed.
```
$ conda env create -f reinvent_scoring
[...]
$ conda activate reinvent_scoring
```
## Run tests
The tests use the `unittest` package testing framework. Before you can run the tests make sure that you have created a
`config.json`file in the `reinvent_scoring/configs` directory. There is an example config in the same directory, which
you can base your own config off of. Make sure that you set `MAIN_TEST_PATH` to a non-existent directory; it is where
temporary files will be written during the tests; if it is set to an existing directory, that directory will be removed
once the tests have finished.
Some tests require a proprietary OpenEye license; you have to set up a few things to make the tests read your
license. The simple way is to just set the `OE_LICENSE` environment variable to the path of the file containing the
license. If you just want to set the license in the `reinvent_scoring` Conda environment, it is a bit more complicated,
but you only have to do it once.
```
(reinvent-scoring) $ cd $CONDA_PREFIX
$ mkdir -p etc/conda/activate.d
$ mkdir -p etc/conda/deactivate.d
```
Put the following in `etc/conda/activate.d/env_vars.sh`.
```
#!/bin/sh
export OE_LICENSE='</path/to/your/oe_license/file>'
```
And put the following in `etc/conda/deactivate.d/env_vars.sh`.
```
#!/bin/sh
unset OE_LICENSE
```
Once you have created the files, deactivate and re-activate the environment, and `echo $OE_LICENSE` should output the
path to the license file.
Once you have created a config file and configured your environment, you can run the tests, located in the
`unittest_reinvent` directory, by running
```
$ python main_test.py
```
# Building
- Building: `python setup.py sdist bdist_wheel`
- Upload build to test: `python -m twine upload --repository testpypi dist/*`
- Upload build: `python -m twine upload dist/*`
%prep
%autosetup -n reinvent_scoring-0.0.73
%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-reinvent-scoring -f filelist.lst
%dir %{python3_sitelib}/*
%files help -f doclist.lst
%{_docdir}/*
%changelog
* Thu Jun 08 2023 Python_Bot <Python_Bot@openeuler.org> - 0.0.73-1
- Package Spec generated
|
