Alternatives and similar repositories for Mol-AIR

Users that are interested in Mol-AIR are comparing it to the libraries listed below

• micahwang / RELATION
  ☆17Updated 2 years ago
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago
• 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
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆31Updated 2 months ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆42Updated last year
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆26Updated 4 months ago
• qiangbo1222 / Uni-RXN-official
  ☆28Updated last year
• ACE-KAIST / DeepICL
  Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
  ☆62Updated last year
• iipharma / transpharmer-repo
  ☆36Updated 4 months ago
• stonewiseAIDrugDesign / Lingo3DMol
  ☆57Updated last year
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆61Updated 4 months ago
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆45Updated 2 years ago
• OdinZhang / ResGen
  3D_Molecular_Generation
  ☆97Updated 8 months ago
• guaguabujianle / GIGN
  ☆44Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• sc8668 / GenScore
  ☆37Updated last year
• bytedance / DecompOpt
  ☆14Updated 9 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆76Updated 3 weeks ago
• ComputArtCMCG / PLANET
  ☆65Updated last year
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆42Updated last year
• sc8668 / RTMScore
  ☆102Updated 2 years ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆51Updated 3 months ago
• OdinZhang / AI-Physics-DrugDiscovery
  my own studied materials and scripts
  ☆52Updated 3 months ago
• OdinZhang / Delete
  A universal structure-directed lead optimization
  ☆44Updated 4 months ago
• yydiao1025 / Macformer
  ☆35Updated 2 years ago
• oxpig / DEVELOP
  ☆55Updated last year
• OdinZhang / SDEGen
  ☆23Updated 2 years ago
• plainerman / DiffDock-Pocket
  Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
  ☆32Updated last year
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated 9 months ago
• mywang1994 / cligen_gen
  ☆13Updated 8 months ago