Alternatives and similar repositories for auto-qchem

Users that are interested in auto-qchem are comparing it to the libraries listed below

• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆72Updated 3 weeks ago
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆110Updated last week
• open-reaction-database / ord-schema
  Schema for the Open Reaction Database
  ☆103Updated 2 weeks ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆54Updated 6 months ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆172Updated 3 weeks ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆145Updated 5 months ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆74Updated last year
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆116Updated 2 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 2 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆123Updated 2 months ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆105Updated 5 years ago
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆53Updated 4 years ago
• coleygroup / sparrow
  ☆51Updated last month
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆62Updated 4 years ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆35Updated 2 years ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆171Updated last week
• b-shields / edbo
  Experimental Design via Bayesian Optimization
  ☆135Updated 3 years ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 3 weeks ago
• isayevlab / AIMNet2
  ☆138Updated 8 months ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆84Updated 3 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆67Updated last month
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆72Updated last week
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆25Updated last year
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆54Updated 6 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆47Updated this week
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆69Updated 2 months ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆126Updated last year