Alternatives and similar repositories for edbo:

Users that are interested in edbo are comparing it to the libraries listed below

• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆53Updated 4 years ago
• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆93Updated 5 months ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆68Updated last month
• sustainable-processes / summit
  Optimising chemical reactions using machine learning
  ☆126Updated 6 months ago
• aspuru-guzik-group / gryffin
  ☆56Updated 2 years ago
• hjkgrp / molSimplify
  molSimplify code
  ☆183Updated this week
• b-shields / EvML
  Benchmarking human and machine learning performance.
  ☆33Updated 4 years ago
• aspuru-guzik-group / olympus
  Olympus: a benchmarking framework for noisy optimization and experiment planning
  ☆85Updated 4 months ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆169Updated 2 months ago
• aspuru-guzik-group / gpHSP
  Code to build a probabilistic predictive model for HSP
  ☆36Updated 3 years ago
• NREL / m2p
  ☆28Updated 7 months ago
• open-reaction-database / ord-schema
  Schema for the Open Reaction Database
  ☆97Updated 2 weeks ago
• rxn4chemistry / rxn_yields
  Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…
  ☆117Updated 2 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated last year
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆139Updated 3 months ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆59Updated 3 years ago
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆104Updated last month
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆102Updated 5 years ago
• ASKCOS / ASKCOS
  Software package for computer aided synthesis planning
  ☆223Updated last year
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆262Updated 2 months ago
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆59Updated last year
• anthony-wang / CrabNet
  Predict materials properties using only the composition information!
  ☆101Updated last year
• duartegroup / autodE
  automated reaction profile generation
  ☆176Updated last month
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆21Updated 3 weeks ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆70Updated this week
• qcscine / chemoton
  ☆46Updated 6 months ago
• paulrobustelli / CHEM101.6
  ☆123Updated 11 months ago
• RadonPy / RadonPy
  RadonPy is a Python library to automate physical property calculations for polymer informatics.
  ☆168Updated last month
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆34Updated 8 months ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆34Updated 2 years ago