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diff --git a/python-omolab-conf-analysis.spec b/python-omolab-conf-analysis.spec new file mode 100644 index 0000000..6d56cf8 --- /dev/null +++ b/python-omolab-conf-analysis.spec @@ -0,0 +1,194 @@ +%global _empty_manifest_terminate_build 0 +Name: python-omolab-conf-analysis +Version: 0.1.11 +Release: 1 +Summary: Uses PCA and K-means clustering to separate conformational ensembles. (xyz-files only) +License: Free For Educational Use +URL: https://github.com/mattnw1/Conformational_Analysis +Source0: https://mirrors.aliyun.com/pypi/web/packages/ba/20/96cde1f06731ca50e951abe5ff7c7d0e1f8561adb8c477968e4c1fc81a32/omolab_conf_analysis-0.1.11.tar.gz +BuildArch: noarch + +Requires: python3-matplotlib +Requires: python3-numpy +Requires: python3-pandas +Requires: python3-plotly +Requires: python3-sklearn + +%description +# Conformational Analysis +[](https://pepy.tech/project/omolab-conf-analysis) [](https://pepy.tech/project/omolab-conf-analysis) +[](https://img.shields.io/pypi/pyversions/omolab-conf-analysis) +[](https://pypi.org/project/omolab-conf-analysis/) +[](https://github.com/erdogant/omolab/blob/master/LICENSE) + +Conformational analysis of XYZ-files + +**What this program can do** +1) Read in XYZ-files and calculate distances, angles and dihedrals based of 3D coordinates +2) Incorporation of PCA and Clustering to reduce data dimensions and classify XYZ file conformational families +3) Create folder path and directories containing XYZ-files based on conformational family + +## Installation +Run the following to install: + +```sh +# PyPi +pip install omolab-conf-analysis +``` + +## Usage +####In your own python file +``` +import ConformationalAnalysis +test1 = ConformationalAnalysis() +``` +####In command line (not working yet; soon!) +``` +mGenerate_Conf_Analysis +``` + +## Authors +Created by OMOLAB + +Property of Matthew Nwerem, MS and O. Maduka Ogba, PhD +https://madukaogba.com/ + + + + +%package -n python3-omolab-conf-analysis +Summary: Uses PCA and K-means clustering to separate conformational ensembles. (xyz-files only) +Provides: python-omolab-conf-analysis +BuildRequires: python3-devel +BuildRequires: python3-setuptools +BuildRequires: python3-pip +%description -n python3-omolab-conf-analysis +# Conformational Analysis +[](https://pepy.tech/project/omolab-conf-analysis) [](https://pepy.tech/project/omolab-conf-analysis) +[](https://img.shields.io/pypi/pyversions/omolab-conf-analysis) +[](https://pypi.org/project/omolab-conf-analysis/) +[](https://github.com/erdogant/omolab/blob/master/LICENSE) + +Conformational analysis of XYZ-files + +**What this program can do** +1) Read in XYZ-files and calculate distances, angles and dihedrals based of 3D coordinates +2) Incorporation of PCA and Clustering to reduce data dimensions and classify XYZ file conformational families +3) Create folder path and directories containing XYZ-files based on conformational family + +## Installation +Run the following to install: + +```sh +# PyPi +pip install omolab-conf-analysis +``` + +## Usage +####In your own python file +``` +import ConformationalAnalysis +test1 = ConformationalAnalysis() +``` +####In command line (not working yet; soon!) +``` +mGenerate_Conf_Analysis +``` + +## Authors +Created by OMOLAB + +Property of Matthew Nwerem, MS and O. Maduka Ogba, PhD +https://madukaogba.com/ + + + + +%package help +Summary: Development documents and examples for omolab-conf-analysis +Provides: python3-omolab-conf-analysis-doc +%description help +# Conformational Analysis +[](https://pepy.tech/project/omolab-conf-analysis) [](https://pepy.tech/project/omolab-conf-analysis) +[](https://img.shields.io/pypi/pyversions/omolab-conf-analysis) +[](https://pypi.org/project/omolab-conf-analysis/) +[](https://github.com/erdogant/omolab/blob/master/LICENSE) + +Conformational analysis of XYZ-files + +**What this program can do** +1) Read in XYZ-files and calculate distances, angles and dihedrals based of 3D coordinates +2) Incorporation of PCA and Clustering to reduce data dimensions and classify XYZ file conformational families +3) Create folder path and directories containing XYZ-files based on conformational family + +## Installation +Run the following to install: + +```sh +# PyPi +pip install omolab-conf-analysis +``` + +## Usage +####In your own python file +``` +import ConformationalAnalysis +test1 = ConformationalAnalysis() +``` +####In command line (not working yet; soon!) +``` +mGenerate_Conf_Analysis +``` + +## Authors +Created by OMOLAB + +Property of Matthew Nwerem, MS and O. Maduka Ogba, PhD +https://madukaogba.com/ + + + + +%prep +%autosetup -n omolab_conf_analysis-0.1.11 + +%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-omolab-conf-analysis -f filelist.lst +%dir %{python3_sitelib}/* + +%files help -f doclist.lst +%{_docdir}/* + +%changelog +* Tue Jun 20 2023 Python_Bot <Python_Bot@openeuler.org> - 0.1.11-1 +- Package Spec generated |