Alternatives and similar repositories for Substructure-Mask-Explanation

Users that are interested in Substructure-Mask-Explanation are comparing it to the libraries listed below

• wzxxxx / Prompt-MolOpt
  a multi-property optimization method.
  ☆32Updated 7 months ago
• OdinZhang / ResGen
  3D_Molecular_Generation
  ☆97Updated 8 months ago
• Chokyotager / NotYetAnotherNightshade
  Graph variational encoders for drug engineering and potentiation
  ☆30Updated 2 years ago
• conghaowang / GLDM
  ☆18Updated 7 months ago
• wzxxxx / MGA
  MGA
  ☆44Updated 4 years ago
• ComputArtCMCG / PLANET
  ☆65Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆76Updated 3 weeks ago
• mindrank-ai / PharmaBench
  ☆44Updated last year
• Wang-Lin-boop / GeminiMol
  Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…
  ☆55Updated 2 weeks ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆61Updated 4 months ago
• CSUBioGroup / PGMG
  The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.
  ☆62Updated last year
• ACE-KAIST / DeepICL
  Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
  ☆62Updated last year
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆31Updated 2 months ago
• CMACH508 / KGDiff
  Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance
  ☆34Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆82Updated last year
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆42Updated last year
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• coleygroup / Graph2SMILES
  ☆59Updated last year
• wzxxxx / Knowledge-based-BERT
  K-BERT for molecular property prediction.
  ☆30Updated 3 years ago
• guaguabujianle / GIGN
  ☆44Updated 2 years ago
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆45Updated 2 years ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• viko-3 / TargetGAN
  ☆27Updated 2 years ago
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆74Updated 3 weeks ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• idrugLab / FP-GNN
  ☆67Updated 2 years ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• zaixizhang / DrugGPS_ICML23
  Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"
  ☆30Updated last year
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆65Updated 8 months ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆42Updated last year