Alternatives and similar repositories for disconnection_aware_retrosynthesis

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

• cieplinski-tobiasz / smina-docking-benchmark
  ☆71Updated 2 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 6 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated 2 years ago
• rxn4chemistry / smiles2actions
  Action sequence prediction for arbitrary chemical equations
  ☆26Updated 4 years ago
• MolecularAI / SMILES-RL
  ☆18Updated 5 months ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• rxn4chemistry / rxnaamapper
  Reaction SMILES-AA mapping via language modelling
  ☆29Updated 8 months ago
• reymond-group / CASP-and-dataset-performance
  Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
  ☆45Updated 4 years ago
• rxn4chemistry / rxn-reaction-preprocessing
  Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.
  ☆12Updated last year
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated last year
• biomed-AI / DRlinker
  ☆24Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆78Updated last year
• jensengroup / GB-GM
  Graph-based generative model
  ☆23Updated 6 years ago
• qiangbo1222 / Uni-RXN-official
  ☆27Updated last year
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆33Updated 5 months ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆41Updated 5 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆42Updated 4 years ago
• aspuru-guzik-group / group-selfies
  ☆60Updated last year
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆17Updated 4 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• rdkit / PREFER
  ☆28Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆63Updated 3 weeks ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆66Updated last month
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• aivant / ShapeLinker
  ☆23Updated 11 months ago
• juanniwu / t-SMILES
  ☆33Updated last month
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 3 years ago
• alexarnimueller / surf
  Simple User-Friendly Reaction Format
  ☆17Updated 6 months ago