EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.

example usage of auto-qchem with jupyter notebooks. Forked from Doyle-lab-UCLA

A Python package for calculating molecular features

DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections