Alternatives and similar repositories for RetroTRAE

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

• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆79Updated last year
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆60Updated 4 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆58Updated 11 months ago
• deep-scaffold / deep_scaffold
  ☆26Updated 5 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• yydiao1025 / MacFrag
  ☆26Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated last year
• Chokyotager / NotYetAnotherNightshade
  Graph variational encoders for drug engineering and potentiation
  ☆30Updated 2 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆49Updated 2 months ago
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆32Updated 2 years ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆65Updated 7 months ago
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆40Updated 2 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆84Updated 3 years ago
• PatWalters / TS
  Thompson Sampling
  ☆69Updated 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…
  ☆25Updated 2 weeks ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆69Updated 3 months ago
• wzxxxx / MGA
  MGA
  ☆43Updated 4 years ago
• clinfo / SBMolGen
  ☆43Updated 3 years ago
• KeenThera / SECSE
  Systemic Evolutionary Chemical Space Exploration for Drug Discovery
  ☆84Updated 8 months ago
• fimrie / DeepCoy
  ☆28Updated last year
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆45Updated 2 years ago
• YuYaoYang2333 / SyntaLinker
  Automatic Fragment Linking with Deep Conditional Transformer Neural Networks
  ☆56Updated 3 years ago
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• micahwang / RELATION
  ☆17Updated 2 years ago