Alternatives and similar repositories for retro_star

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

• Hanjun-Dai / GLN
  Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
  ☆126Updated 2 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆141Updated last year
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆163Updated last year
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆155Updated 2 years ago
• wenhao-gao / mol_opt
  ☆216Updated last year
• uta-smile / RetroXpert
  ☆64Updated 4 years ago
• molecule-one / megan
  Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"
  ☆61Updated 2 years ago
• kaist-amsg / LocalTransform
  Predicting Organic Reactivity with LocalTransform
  ☆46Updated 3 months ago
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆108Updated last year
• connorcoley / retrosim
  ☆83Updated 7 years ago
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆76Updated 11 months ago
• wenhao-gao / SynNet
  ☆90Updated 2 years ago
• jkwang93 / MCMG
  MCMG_V1
  ☆75Updated 2 years ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆179Updated 3 years ago
• bytedance / markov-molecular-sampling
  ☆55Updated 3 years ago
• connorcoley / rexgen_direct
  Template-free prediction of organic reaction outcomes
  ☆153Updated 5 years ago
• coleygroup / Graph2SMILES
  ☆59Updated last year
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆37Updated 4 years ago
• otori-bird / retrosynthesis
  ☆69Updated last year
• devalab / molgpt
  ☆157Updated 2 years ago
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆63Updated this week
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆229Updated 3 years ago
• nyu-dl / dl4chem-mgm
  ☆67Updated 3 years ago
• luost26 / 3D-Generative-SBDD
  💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
  ☆189Updated 2 years ago
• kaist-amsg / LocalRetro
  Retrosynthesis prediction for organic molecules with LocalRetro
  ☆97Updated last year
• AITRICS / FREED
  Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)
  ☆53Updated 3 years ago
• yuewan2 / Retroformer
  ☆47Updated 2 years ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆129Updated 11 months ago
• molML / s4-for-de-novo-drug-design
  The official codebase of the paper "Chemical language modeling with structured state space sequence models"
  ☆79Updated 11 months ago
• MIRALab-USTC / AI4Sci-MiCaM
  This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…
  ☆55Updated 6 months ago