Alternatives and similar repositories for aizynthtrain

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

• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• yydiao1025 / MacFrag
  ☆29Updated 2 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 years ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆66Updated last year
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆53Updated last year
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆91Updated 4 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 5 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆29Updated last year
• MolecularAI / Lib-INVENT
  ☆63Updated 2 years ago
• pfizer-opensource / transform-molecules
  ☆17Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 5 years ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆23Updated 5 years ago
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆27Updated last year
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆47Updated 5 years ago
• molML / traversing_chem_space
  Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …
  ☆28Updated last year
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆38Updated 7 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• MolecularAI / DockStreamCommunity
  ☆28Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆92Updated 2 years ago
• rdkit / PREFER
  ☆29Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated 2 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆31Updated 3 years ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 10 months ago
• osmoai / osmordred
  Mordred port in cpp
  ☆52Updated 10 months ago