%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.nju.edu.cn/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='' ``` 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='' ``` 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='' ``` 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 May 18 2023 Python_Bot - 0.0.73-1 - Package Spec generated