omolab-conf-analysis 0.1.11

Uses PCA and K-means clustering to separate conformational ensembles. (xyz-files only)

Conformational Analysis

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:

# 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/