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