Alternatives and similar repositories for IEM:

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

• wzxxxx / Substructure-Mask-Explanation
  structure-based explanation methods
  ☆22Updated 9 months ago
• guaguabujianle / GIGN
  ☆39Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆47Updated last month
• hnlab / BindingNet
  ☆23Updated 7 months ago
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆30Updated last year
• LabWeng / MeTDDI
  ☆19Updated 5 months ago
• CSUBioGroup / PGMG
  The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.
  ☆56Updated last year
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆24Updated 2 months ago
• qiangbo1222 / Uni-RXN-official
  ☆26Updated 10 months ago
• Chokyotager / NotYetAnotherNightshade
  Graph variational encoders for drug engineering and potentiation
  ☆29Updated last year
• juanniwu / t-SMILES
  ☆29Updated 2 months ago
• CMACH508 / KGDiff
  Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance
  ☆30Updated last year
• HaotianZhangAI4Science / SDEGen
  ☆22Updated last year
• conghaowang / GLDM
  ☆15Updated 2 months ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆23Updated last year
• jkwang93 / ChemistGA
  ☆24Updated 2 years ago
• micahwang / RELATION
  ☆15Updated 2 years ago
• wzxxxx / MGA
  MGA
  ☆42Updated 4 years ago
• HaotianZhangAI4Science / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆22Updated 2 months ago
• xianyuco / SS-GNN
  ☆24Updated 2 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated 2 years ago
• JU-HuaY / MFR
  ☆10Updated last year
• Genentech / cremp
  CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning
  ☆11Updated 6 months ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆38Updated 10 months ago
• jiaor17 / 3D-EMGP
  [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"
  ☆34Updated 5 months ago
• mindrank-ai / PharmaBench
  ☆29Updated 10 months ago
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆41Updated last year
• stonewiseAIDrugDesign / Lingo3DMol
  ☆48Updated last year
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆37Updated 2 weeks ago