7 projects
kinisot
Kinetic and equilibrium isotope effects from computed Hessians
pyqrc
A Python program to project computed structures along normal modes for Quick Reaction Coordinate calculations
dbstep
DFT-Based Steric Parameters
goodvibes
A python program to compute corrections to thermochemical data from frequency calculations
molcomplex
Molecular Complexity Calculations
pyxstruct
Scrape Geometric X-ray Data from the Cambridge Structural Database
sterimol
A Command-Line Tool to Calculate Sterimol Parameters from Sructure Input/Output Files
