Pinned Repositories
handson-ml3
A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.
auto-qchem-notebook-examples
example usage of auto-qchem with jupyter notebooks. Forked from Doyle-lab-UCLA
DBSTEP
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
edboplus
EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
morfeus
A Python package for calculating molecular features
stojiljkoff's Repositories
stojiljkoff/auto-qchem-notebook-examples
example usage of auto-qchem with jupyter notebooks. Forked from Doyle-lab-UCLA
stojiljkoff/DBSTEP
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
stojiljkoff/edboplus
EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
stojiljkoff/GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
stojiljkoff/morfeus
A Python package for calculating molecular features