Alternatives and similar repositories for GPT_3DSMILES

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

• oxpig / MolSnapper
  ☆51Updated 5 months ago
• iipharma / transpharmer-repo
  ☆40Updated 7 months ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆28Updated 7 months ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆42Updated 4 months ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆44Updated last year
• tiejundong / FlexPose
  FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
  ☆54Updated last year
• 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 9 months ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated last week
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago
• viko-3 / TargetGAN
  ☆28Updated 2 years ago
• OdinZhang / SDEGen
  ☆24Updated 2 years ago
• MolecularAI / PepINVENT
  ☆51Updated 7 months ago
• jule-c / flowr
  ☆54Updated 3 months ago
• biomed-AI / DiffDec
  ☆38Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆81Updated last month
• hnlab / BindingNet
  ☆25Updated last year
• biomed-AI / DRlinker
  ☆26Updated 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…
  ☆28Updated 3 months ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆63Updated last month
• micahwang / RELATION
  ☆17Updated 2 years ago
• molML / traversing_chem_space
  ☆27Updated last year
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• NilsDunlop / PROTACFold
  A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.
  ☆34Updated 3 months ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆30Updated 2 weeks ago
• pfizer-opensource / transform-molecules
  ☆17Updated 2 years ago
• THGLab / SynLlama
  Code Space of SynLlama
  ☆35Updated 4 months ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆22Updated last year
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆30Updated 5 months ago
• lee-jwon / BInD
  ☆20Updated 3 months ago
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆40Updated 2 years ago