Alternatives and similar repositories for mechanism_prediction

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

• snu-micc / LocalMapper
  Precise reaction atom-to-atom mapping with LocalMapper
  ☆38Updated 4 months ago
• coleygroup / Graph2SMILES
  ☆59Updated last year
• Jamson-Zhong / Graph2Edits
  ☆34Updated 2 years ago
• wenhao-gao / synformer
  ☆51Updated 6 months ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆43Updated this week
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆33Updated 2 years ago
• bytedance / DecompOpt
  ☆14Updated 9 months ago
• YangLing0818 / IPDiff
  [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models
  ☆48Updated 11 months ago
• qiangbo1222 / Uni-RXN-official
  ☆28Updated last year
• HelloJocelynLu / t5chem
  Transformer-based model for chemical reactions
  ☆81Updated 3 months ago
• CMACH508 / KGDiff
  Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance
  ☆34Updated last year
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• otori-bird / retrosynthesis
  ☆70Updated last year
• ACE-KAIST / DeepICL
  Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
  ☆61Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• koziarskilab / RGFN
  Code for "RGFN: Synthesizable Molecular Generation Using GFlowNets" (NeurIPS 2024)
  ☆25Updated last month
• juanniwu / t-SMILES
  ☆34Updated 3 months ago
• OdinZhang / ResGen
  3D_Molecular_Generation
  ☆97Updated 8 months ago
• pengxingang / PocketXMol
  Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.
  ☆58Updated last month
• uta-smile / RetroXpert
  ☆64Updated 4 years ago
• guanjq / LinkerNet
  The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)
  ☆12Updated last year
• THGLab / LP-PDBBind
  ☆46Updated 3 weeks ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆65Updated 8 months ago
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆79Updated last year
• pengxingang / MolDiff
  MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
  ☆64Updated last year
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆25Updated last month
• jinhojsk515 / SPMM
  [Nat. Comm. 2024] Multimodal learning for chemical domain, with SMILES and properties.
  ☆39Updated 6 months ago
• ETHmodlab / lsfml
  Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning
  ☆18Updated 2 years ago
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆38Updated 5 years ago
• zaixizhang / DrugGPS_ICML23
  Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"
  ☆30Updated last year