Alternatives and similar repositories for ReTReK

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

• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 4 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆29Updated last year
• reymond-group / MultiStepRetrosynthesisTTL
  Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions
  ☆27Updated last year
• mahendra-awale / medchem_moves
  ☆49Updated 5 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 5 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆48Updated 5 years ago
• healx / lig3dlens
  ☆55Updated 2 weeks ago
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆45Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆31Updated 3 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆47Updated 4 months ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆50Updated 5 years ago
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆27Updated last year
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆46Updated 4 years ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆21Updated 4 years ago
• osmoai / osmordred
  Mordred port in cpp
  ☆53Updated 11 months ago
• oxpig / DEVELOP
  ☆56Updated last year
• LIT-CCM-lab / SpaceDock
  ☆18Updated last year
• MolecularAI / Lib-INVENT
  ☆64Updated 2 years ago
• molecularinformatics / roshambo2
  ☆41Updated 2 weeks ago
• biomed-AI / DRlinker
  ☆26Updated 3 years ago
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆29Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 years ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆53Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆49Updated 2 years ago
• coleygroup / rdcanon
  SMARTS sanitization
  ☆32Updated 8 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆85Updated last year
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated last week