Alternatives and similar repositories for retrosynthesis

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

• connorcoley / retrotemp
  Retrosynthesis by template prediction (a la Segler and Waller)
  ☆30Updated 6 years ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• oxpig / DEVELOP
  ☆55Updated last year
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆45Updated 5 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆38Updated 4 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆44Updated 3 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆35Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆46Updated 4 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆89Updated 2 years ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆70Updated 4 years ago
• josejimenezluna / molgrad
  Supporting code for doi 10.1021/acs.jcim.0c01344
  ☆23Updated 2 years ago
• oxpig / DeepCoy
  ☆33Updated last year
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆33Updated last year
• cieplinski-tobiasz / smina-docking-benchmark
  ☆74Updated 2 years ago
• rdkit / PREFER
  ☆28Updated 2 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated last year
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• grisoniFr / whales_descriptors
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆26Updated 4 years ago
• Actelion / openchemlib-hyperspace
  substructure search in large combinatorial spaces using openchemlib
  ☆22Updated 2 weeks ago
• coleygroup / rxn-ebm
  Energy-based modeling of chemical reactions
  ☆31Updated 2 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆45Updated 4 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆47Updated last year
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆36Updated last year
• biomed-AI / DRlinker
  ☆25Updated 2 years ago