# QSPR-Tools

**Repository Path**: liugaoyong/QSPR-Tools

## Basic Information

- **Project Name**: QSPR-Tools
- **Description**: This is some bash script that can analyse Gaussian output files.
- **Primary Language**: Python
- **License**: Not specified
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2021-08-22
- **Last Updated**: 2021-08-22

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

QSPRTools	-- Young @ 20170126

All files had been tested:
	.py file is based on Python 3.5.2 and xlrd/xlwt module
	sh files are based CentOS 6.8


Some scripts(bash) that can calculate only one molecule descriptor.
They are :
	molMass		--molecular total mass(a.u. 1aum=9.109534E-31Kg)
	totEnergy	--molecular total energy(a.u. 1=4.35981E-18J=27.2116eV)
	dipMoment	--molecular dipole moment(Debye)
	nhomoE		--the energy of the next HOMO in this molecule
	homoE		--the energy of the HOMO in this molecule
	lumoE		--the energy of the LUMO in this molecule
	nlomoe		--the energy of the next LOMO in this molecule

Note:
	1. These are based on GaussianOutfiles(.log) 
	2. They all only can handle one file (can not handle *.log)

How to use it:
	run main.py
	input the path of your Gaussain Outfiles
	input the patn of your .xls file
	
	Then, you can handle your  .xls file to get the useful infomation