Uros Stojiljkovic's repositories
auto-qchem-notebook-examples
example usage of auto-qchem with jupyter notebooks. Forked from Doyle-lab-UCLA
Language:Jupyter Notebook000
DBSTEP
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
Language:PythonMIT000
edboplus
EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
Language:PythonMIT000
GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Language:PythonMIT000
morfeus
A Python package for calculating molecular features
Language:PythonMIT000