stojiljkoff / auto-qchem-notebook-examples Public

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

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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