Repositories list

• auto-qchem

  Public
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

  machine-learningautomationcheminformatics+ 2featuredft-calculations

  Python

  •

  GNU General Public License v3.0

  •18•88•5•0•Updated Oct 22, 2024Oct 22, 2024

• edboplus

  Public
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.

  Python

  •

  MIT License

  •18•60•6•3•Updated Jun 26, 2024Jun 26, 2024

• bandit-optimization

  Public
  Reinforcement learning prioritizes general applicability in reaction optimization

  Jupyter Notebook

  •

  MIT License

  •2•16•0•0•Updated May 10, 2024May 10, 2024

• tosylate-reduction-ML

  Public
  Jupyter Notebook

  •1•0•0•0•Updated Mar 29, 2024Mar 29, 2024

• auto-qchem-notebook-examples

  Public
  example usage of auto-qchem with jupyter notebooks

  Jupyter Notebook

  •3•1•0•0•Updated Sep 8, 2023Sep 8, 2023

• ochem-data

  Public
  published organic chemistry data. This is a fork of original repo (link below). Automatically pulled by bot.

  Python

  •

  Creative Commons Attribution 4.0 International

  •3•4•0•0•Updated Jul 25, 2023Jul 25, 2023

• deoxyfluorination_modeling

  Public
  Analysis code to model HTE deoxyfluorination dataset.

  Jupyter Notebook

  •1•1•0•0•Updated May 24, 2023May 24, 2023

• kraken_utils

  Public
  Utility functions for handling Kraken descriptors from paper:

  Jupyter Notebook

  •1•0•0•0•Updated Mar 4, 2023Mar 4, 2023

• krkn

  Public
  0•0•0•0•Updated Mar 3, 2023Mar 3, 2023

• autoqchem-lite

  Public
  Link for original repo:

  Python

  •0•0•0•0•Updated Mar 28, 2022Mar 28, 2022

• .github

  Public
  0•0•0•0•Updated Sep 28, 2021Sep 28, 2021