Alternatives and similar repositories for disconnection_aware_retrosynthesis:

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

• biomed-AI / DRlinker
  ☆24Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 6 months ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆71Updated 2 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆62Updated this week
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• jkwang93 / ChemistGA
  ☆24Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆19Updated 2 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆66Updated last week
• jensengroup / GB-GM
  Graph-based generative model
  ☆23Updated 6 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆26Updated last year
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆76Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• illidanlab / MolSearch
  Implementation of MolSearch paper
  ☆22Updated last year
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆34Updated last year
• oxpig / DEVELOP
  ☆55Updated last year
• qiangbo1222 / Uni-RXN-official
  ☆27Updated last year
• Hyunseung-Kim / molGCT
  ☆25Updated last year
• aivant / ShapeLinker
  ☆23Updated 11 months ago
• rdkit / PREFER
  ☆28Updated last year
• aspuru-guzik-group / group-selfies
  ☆60Updated last year
• 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
• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 4 years ago
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆23Updated 10 months ago
• MolecularAI / SMILES-RL
  ☆18Updated 4 months ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 3 years ago