Doyle lab 's repositories
auto-qchem
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
bandit-optimization
Reinforcement learning prioritizes general applicability in reaction optimization
ochem-data
published organic chemistry data. This is a fork of original repo (link below). Automatically pulled by bot.
auto-qchem-notebook-examples
example usage of auto-qchem with jupyter notebooks
deoxyfluorination_modeling
Analysis code to model HTE deoxyfluorination dataset.
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autoqchem-lite
Link for original repo:
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kraken_utils
Utility functions for handling Kraken descriptors from paper:
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