Uses PCA and K-means clustering to separate conformational ensembles. (xyz-files only)
Project description
Conformational Analysis
Conformational analysis of XYZ-files
What this program can do
- Read in XYZ-files and calculate distances, angles and dihedrals based of 3D coordinates
- Incorporation of PCA and Clustering to reduce data dimensions and classify XYZ file conformational families
- 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/
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