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%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
|
