7 projects
goodvibes
A python program to compute corrections to thermochemical data from frequency calculations
pyqrc
A Python program to project computed structures along normal modes for Quick Reaction Coordinate calculations
molcomplex
Molecular Complexity Calculations
kinisot
Compute Kinetic and Equibrium Isotope Effects from compchem outputs
dbstep
DFT Based Steric Parameters
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
