%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
* Tue May 30 2023 Python_Bot <Python_Bot@openeuler.org> - 0.4.4-1
- Package Spec generated