Alternatives and similar repositories for retrosynthesis

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

• moyiming1 / Retrosynthesis-pathway-ranking
  ☆23Updated 5 years ago
• connorcoley / retrotemp
  Retrosynthesis by template prediction (a la Segler and Waller)
  ☆30Updated 7 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆41Updated 5 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• deep-scaffold / deep_scaffold
  ☆25Updated 6 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• jkwang93 / ChemistGA
  ☆22Updated 3 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆31Updated 3 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆50Updated 5 years ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 3 years ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆70Updated 4 years ago
• MolecularAI / DockStreamCommunity
  ☆28Updated 2 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆47Updated 5 years ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆48Updated last year
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated 2 years ago
• Actelion / openchemlib-hyperspace
  substructure search in large combinatorial spaces using openchemlib
  ☆22Updated 2 weeks ago
• gnina / scripts
  ☆27Updated 2 years ago
• UA-Libraries-Research-Data-Services / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆38Updated 2 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 5 years ago
• biomed-AI / DRlinker
  ☆26Updated 3 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• CanisW / TF3P
  Three-dimensional force fields fingerprints
  ☆27Updated 4 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆76Updated 3 years ago
• hnlab / BindingNet
  ☆26Updated last year
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 4 months ago
• Hyunseung-Kim / molGCT
  ☆26Updated 2 years ago
• oxpig / DeepCoy
  ☆37Updated last year
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆20Updated 6 months ago