From ca73a47e7461658f15c36212302197976a7cfa52 Mon Sep 17 00:00:00 2001 From: CoprDistGit Date: Wed, 17 May 2023 03:35:38 +0000 Subject: automatic import of python-component-contribution --- .gitignore | 1 + python-component-contribution.spec | 230 +++++++++++++++++++++++++++++++++++++ sources | 1 + 3 files changed, 232 insertions(+) create mode 100644 python-component-contribution.spec create mode 100644 sources diff --git a/.gitignore b/.gitignore index e69de29..7207548 100644 --- a/.gitignore +++ b/.gitignore @@ -0,0 +1 @@ +/component-contribution-0.4.4.tar.gz diff --git a/python-component-contribution.spec b/python-component-contribution.spec new file mode 100644 index 0000000..4d10792 --- /dev/null +++ b/python-component-contribution.spec @@ -0,0 +1,230 @@ +%global _empty_manifest_terminate_build 0 +Name: python-component-contribution +Version: 0.4.4 +Release: 1 +Summary: Standard reaction Gibbs energy estimation for biochemical reactions. +License: MIT +URL: https://gitlab.com/equilibrator/component-contribution +Source0: https://mirrors.nju.edu.cn/pypi/web/packages/1c/d2/2ca078ef8799e059cb310efe208f2f49a6e24a5cc707c037313b3841e97e/component-contribution-0.4.4.tar.gz +BuildArch: noarch + +Requires: python3-equilibrator-cache +Requires: python3-path +Requires: python3-periodictable +Requires: python3-uncertainties +Requires: python3-click +Requires: python3-click-log +Requires: python3-dateutil +Requires: python3-requests +Requires: python3-openbabel +Requires: python3-equilibrator-assets +Requires: python3-black +Requires: python3-isort +Requires: python3-tox +Requires: python3-twine +Requires: python3-pytest +Requires: python3-pytest-cov +Requires: python3-pytest-raises + +%description +# Component Contribution + +[![pipeline status](https://gitlab.com/elad.noor/component-contribution/badges/develop/pipeline.svg)](https://gitlab.com/elad.noor/component-contribution/commits/develop) + +[![coverage report](https://gitlab.com/elad.noor/component-contribution/badges/develop/coverage.svg)](https://gitlab.com/elad.noor/component-contribution/commits/develop) + +[![Join the chat at https://gitter.im/equilibrator-devs/component-contribution](https://badges.gitter.im/Join%20Chat.svg)](https://gitter.im/equilibrator-devs/component-contribution?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge) + +A method for estimating the standard reaction Gibbs energy of biochemical reactions. + +## Cite us + +For more information on the method behind component-contribution, please view our open +access paper: + +Noor E, Haraldsdóttir HS, Milo R, Fleming RMT (2013) +[Consistent Estimation of Gibbs Energy Using Component Contributions](http://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1003098), +PLoS Comput Biol 9:e1003098, DOI: 10.1371/journal.pcbi.1003098 + +Please, cite this paper if you publish work that uses `component-contribution`. + +## Installation + +* `pip install component-contribution` + +## Dependencies + +* Python 3.6+ +* PyPI dependencies for prediction: + - equilibrator-cache + - numpy + - scipy + - pandas + - pint + - path + - periodictable + - uncertainties +* PyPI dependencies for training a new model: + - openbabel + - equilibrator-assets + +## Data sources + +* [Training data for the component contribution method](https://zenodo.org/record/3978440) +* [Chemical group definitions for the component-contribution method](https://zenodo.org/record/4010930) + + + + +%package -n python3-component-contribution +Summary: Standard reaction Gibbs energy estimation for biochemical reactions. +Provides: python-component-contribution +BuildRequires: python3-devel +BuildRequires: python3-setuptools +BuildRequires: python3-pip +%description -n python3-component-contribution +# Component Contribution + +[![pipeline status](https://gitlab.com/elad.noor/component-contribution/badges/develop/pipeline.svg)](https://gitlab.com/elad.noor/component-contribution/commits/develop) + +[![coverage report](https://gitlab.com/elad.noor/component-contribution/badges/develop/coverage.svg)](https://gitlab.com/elad.noor/component-contribution/commits/develop) + +[![Join the chat at https://gitter.im/equilibrator-devs/component-contribution](https://badges.gitter.im/Join%20Chat.svg)](https://gitter.im/equilibrator-devs/component-contribution?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge) + +A method for estimating the standard reaction Gibbs energy of biochemical reactions. + +## Cite us + +For more information on the method behind component-contribution, please view our open +access paper: + +Noor E, Haraldsdóttir HS, Milo R, Fleming RMT (2013) +[Consistent Estimation of Gibbs Energy Using Component Contributions](http://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1003098), +PLoS Comput Biol 9:e1003098, DOI: 10.1371/journal.pcbi.1003098 + +Please, cite this paper if you publish work that uses `component-contribution`. + +## Installation + +* `pip install component-contribution` + +## Dependencies + +* Python 3.6+ +* PyPI dependencies for prediction: + - equilibrator-cache + - numpy + - scipy + - pandas + - pint + - path + - periodictable + - uncertainties +* PyPI dependencies for training a new model: + - openbabel + - equilibrator-assets + +## Data sources + +* [Training data for the component contribution method](https://zenodo.org/record/3978440) +* [Chemical group definitions for the component-contribution method](https://zenodo.org/record/4010930) + + + + +%package help +Summary: Development documents and examples for component-contribution +Provides: python3-component-contribution-doc +%description help +# Component Contribution + +[![pipeline status](https://gitlab.com/elad.noor/component-contribution/badges/develop/pipeline.svg)](https://gitlab.com/elad.noor/component-contribution/commits/develop) + +[![coverage report](https://gitlab.com/elad.noor/component-contribution/badges/develop/coverage.svg)](https://gitlab.com/elad.noor/component-contribution/commits/develop) + +[![Join the chat at https://gitter.im/equilibrator-devs/component-contribution](https://badges.gitter.im/Join%20Chat.svg)](https://gitter.im/equilibrator-devs/component-contribution?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge) + +A method for estimating the standard reaction Gibbs energy of biochemical reactions. + +## Cite us + +For more information on the method behind component-contribution, please view our open +access paper: + +Noor E, Haraldsdóttir HS, Milo R, Fleming RMT (2013) +[Consistent Estimation of Gibbs Energy Using Component Contributions](http://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1003098), +PLoS Comput Biol 9:e1003098, DOI: 10.1371/journal.pcbi.1003098 + +Please, cite this paper if you publish work that uses `component-contribution`. + +## Installation + +* `pip install component-contribution` + +## Dependencies + +* Python 3.6+ +* PyPI dependencies for prediction: + - equilibrator-cache + - numpy + - scipy + - pandas + - pint + - path + - periodictable + - uncertainties +* PyPI dependencies for training a new model: + - openbabel + - equilibrator-assets + +## Data sources + +* [Training data for the component contribution method](https://zenodo.org/record/3978440) +* [Chemical group definitions for the component-contribution method](https://zenodo.org/record/4010930) + + + + +%prep +%autosetup -n component-contribution-0.4.4 + +%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-component-contribution -f filelist.lst +%dir %{python3_sitelib}/* + +%files help -f doclist.lst +%{_docdir}/* + +%changelog +* Wed May 17 2023 Python_Bot - 0.4.4-1 +- Package Spec generated diff --git a/sources b/sources new file mode 100644 index 0000000..bfe6072 --- /dev/null +++ b/sources @@ -0,0 +1 @@ +598d273251ef7293b4a1b22be7780003 component-contribution-0.4.4.tar.gz -- cgit v1.2.3