%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 [![Downloads](https://pepy.tech/badge/omolab-conf-analysis)](https://pepy.tech/project/omolab-conf-analysis) [![Downloads](https://pepy.tech/badge/omolab-conf-analysis/week)](https://pepy.tech/project/omolab-conf-analysis) [![Python](https://img.shields.io/pypi/pyversions/omolab-conf-analysis)](https://img.shields.io/pypi/pyversions/omolab-conf-analysis) [![PyPI Version](https://img.shields.io/pypi/v/omolab-conf-analysis)](https://pypi.org/project/omolab-conf-analysis/) [![License](https://img.shields.io/badge/license-MIT-green.svg)](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 [![Downloads](https://pepy.tech/badge/omolab-conf-analysis)](https://pepy.tech/project/omolab-conf-analysis) [![Downloads](https://pepy.tech/badge/omolab-conf-analysis/week)](https://pepy.tech/project/omolab-conf-analysis) [![Python](https://img.shields.io/pypi/pyversions/omolab-conf-analysis)](https://img.shields.io/pypi/pyversions/omolab-conf-analysis) [![PyPI Version](https://img.shields.io/pypi/v/omolab-conf-analysis)](https://pypi.org/project/omolab-conf-analysis/) [![License](https://img.shields.io/badge/license-MIT-green.svg)](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 [![Downloads](https://pepy.tech/badge/omolab-conf-analysis)](https://pepy.tech/project/omolab-conf-analysis) [![Downloads](https://pepy.tech/badge/omolab-conf-analysis/week)](https://pepy.tech/project/omolab-conf-analysis) [![Python](https://img.shields.io/pypi/pyversions/omolab-conf-analysis)](https://img.shields.io/pypi/pyversions/omolab-conf-analysis) [![PyPI Version](https://img.shields.io/pypi/v/omolab-conf-analysis)](https://pypi.org/project/omolab-conf-analysis/) [![License](https://img.shields.io/badge/license-MIT-green.svg)](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 - 0.1.11-1 - Package Spec generated