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