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
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆23Updated 2 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 3 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆46Updated 5 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• deep-scaffold / deep_scaffold
  ☆25Updated 6 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆50Updated 5 years ago
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆19Updated 4 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
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆24Updated 3 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 3 months ago
• grisoniFr / whales_descriptors
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆27Updated 4 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆40Updated 5 years ago
• connorcoley / conv_qsar_fast
  ☆49Updated 8 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• biomed-AI / DRlinker
  ☆26Updated 3 years ago
• eloyfelix / blog_notebooks
  blogpost notebooks
  ☆20Updated 5 years ago
• gnina / scripts
  ☆26Updated 2 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆31Updated 3 years ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆46Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆21Updated 2 years ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• UA-Libraries-Research-Data-Services / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆38Updated last year
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• MolecularAI / DockStreamCommunity
  ☆27Updated 2 years ago