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|
%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.aliyun.com/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
[](https://gitlab.com/elad.noor/component-contribution/commits/develop)
[](https://gitlab.com/elad.noor/component-contribution/commits/develop)
[](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
[](https://gitlab.com/elad.noor/component-contribution/commits/develop)
[](https://gitlab.com/elad.noor/component-contribution/commits/develop)
[](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
[](https://gitlab.com/elad.noor/component-contribution/commits/develop)
[](https://gitlab.com/elad.noor/component-contribution/commits/develop)
[](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
* Thu Jun 08 2023 Python_Bot <Python_Bot@openeuler.org> - 0.4.4-1
- Package Spec generated
|
