Alternatives and similar repositories for G2Retro

Users that are interested in G2Retro are comparing it to the libraries listed below

• snu-micc / LocalMapper
  Precise reaction atom-to-atom mapping with LocalMapper
  ☆43Updated 6 months ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆79Updated 3 months ago
• MolecularAI / Lib-INVENT
  ☆58Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆88Updated last year
• coleygroup / Graph2SMILES
  ☆63Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆72Updated 7 months ago
• snu-micc / BR-SAScore
  Building-block and reaction-aware SAScore
  ☆16Updated 7 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆72Updated 4 months ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• connorcoley / scscore
  ☆107Updated 4 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆90Updated 4 years ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆62Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• mrodobbe / Rxn-INSIGHT
  Analyzing chemical databases and predicting reaction conditions with cheminformatics
  ☆43Updated 2 months ago
• kaist-amsg / LocalRetro
  Retrosynthesis prediction for organic molecules with LocalRetro
  ☆100Updated last year
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆62Updated last month
• coleygroup / sparrow
  ☆57Updated 3 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆28Updated last year
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 7 months ago
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆33Updated 3 years ago
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆33Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆46Updated 2 years ago
• DrugBud-Suite / CADD_Vault
  ☆58Updated 7 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆82Updated 6 months ago
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆81Updated last year
• Lung-Yi / AutoTemplate
  ☆21Updated 10 months ago
• ETHmodlab / lsfml
  Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning
  ☆19Updated 2 years ago
• qiangbo1222 / Uni-RXN-official
  ☆28Updated last year
• molecule-generator-collection / ChemTSv2
  Refined and extended version of ChemTS
  ☆114Updated 2 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆32Updated 4 years ago