Metadata-Version: 2.1
Name: omolab-conf-analysis
Version: 0.1.11
Summary: Uses PCA and K-means clustering to separate conformational ensembles. (xyz-files only)
Home-page: https://github.com/mattnw1/Conformational_Analysis
Author: Matthew Nwerem
Author-email: nwere100@mail.chapman.edu
License: UNKNOWN
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: MacOS X
Classifier: Framework :: Matplotlib
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Science/Research
Classifier: License :: Free For Educational Use
Classifier: License :: Free For Home Use
Classifier: License :: Free for non-commercial use
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Operating System :: MacOS
Classifier: Operating System :: Microsoft :: Windows
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Description-Content-Type: text/markdown
Requires-Dist: matplotlib (>=3.3.2)
Requires-Dist: numpy (>=1.18.5)
Requires-Dist: pandas (>=1.1.2)
Requires-Dist: plotly (>=4.5.0)
Requires-Dist: sklearn (>=0.0)

# 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/)
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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/


