auto-qchem-notebook-examples

example usage of auto-qchem with jupyter notebooks

Source code repo is here

Name		Name	Last commit message	Last commit date
Latest commit History 14 Commits
Clustering Basic Workflow.ipynb		Clustering Basic Workflow.ipynb
Fast featurize with Mordred.ipynb		Fast featurize with Mordred.ipynb
Fetch_log_files.ipynb		Fetch_log_files.ipynb
Leave One Molecule Out CV and Hyperparameters Search.ipynb		Leave One Molecule Out CV and Hyperparameters Search.ipynb
README.md		README.md
Scatterplot Hover.ipynb		Scatterplot Hover.ipynb
Tutorial_creating_descriptor_sets.ipynb		Tutorial_creating_descriptor_sets.ipynb
Tutorial_creating_descriptor_sets_princeton_legacy.ipynb		Tutorial_creating_descriptor_sets_princeton_legacy.ipynb
Tutorial_creating_descriptor_sets_ucla.ipynb		Tutorial_creating_descriptor_sets_ucla.ipynb
Tutorial_template_modeling.ipynb		Tutorial_template_modeling.ipynb
Tutorial_workflow_ucla.ipynb		Tutorial_workflow_ucla.ipynb
aryl_amination_subset5.csv		aryl_amination_subset5.csv
framework_functionality_test.ipynb		framework_functionality_test.ipynb

Provide feedback