Alternatives and similar repositories for ReTReK:

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

• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆40Updated 4 years ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 2 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 4 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 5 months ago
• ASKCOS / askcos-data
  Data and model repository for the ASKCOS application
  ☆16Updated 3 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆73Updated 7 months ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆74Updated 2 months ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆70Updated 3 months ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• zguo235 / bayesian_retro
  A bayesian retrosynthesis algorithm
  ☆12Updated 4 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆37Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• rdkit / PREFER
  ☆28Updated last year
• carlesperez94 / frag_pele
  FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …
  ☆37Updated 3 years ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆23Updated 9 months ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• iipharma / pharmamind-molminer
  PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…
  ☆23Updated 2 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated 10 months ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• osmoai / osmordred
  Mordred port in cpp
  ☆42Updated 3 weeks ago
• reymond-group / MultiStepRetrosynthesisTTL
  Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions
  ☆21Updated 8 months ago
• healx / lig3dlens
  ☆51Updated last month
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆23Updated 2 months ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated last year