Alternatives and similar repositories for GPT_3DSMILES

Users that are interested in GPT_3DSMILES are comparing it to the libraries listed below

• oxpig / MolSnapper
  ☆50Updated 3 months ago
• iipharma / transpharmer-repo
  ☆37Updated 5 months ago
• MatthewMasters / EDM-Dock
  ☆32Updated 2 years ago
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆43Updated last year
• MolecularAI / PepINVENT
  ☆45Updated 5 months ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆37Updated 2 months ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆27Updated 5 months ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆61Updated 5 months ago
• zchwang / IGModel
  This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.
  ☆19Updated 7 months ago
• viko-3 / TargetGAN
  ☆27Updated 2 years ago
• OdinZhang / SDEGen
  ☆23Updated 2 years ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated 10 months ago
• tiejundong / FlexPose
  FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
  ☆54Updated last year
• oxpig / DEVELOP
  ☆55Updated last year
• biomed-AI / DiffDec
  ☆37Updated 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…
  ☆26Updated last month
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆20Updated last year
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆18Updated 10 months ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 2 years ago
• THGLab / SynLlama
  Code Space of SynLlama
  ☆22Updated 2 months ago
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆77Updated last month
• hnlab / BindingNet
  ☆25Updated last year
• biomed-AI / DRlinker
  ☆25Updated 2 years ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆67Updated this week
• plainerman / DiffDock-Pocket
  Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
  ☆32Updated last year
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆40Updated 2 years ago