Alternatives and similar repositories for EFGs

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

• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆43Updated 2 years ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated last year
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆35Updated 3 years ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆58Updated 2 weeks ago
• DrugAI / ACNet
  ☆17Updated 3 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆51Updated 3 years ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆83Updated last month
• coleygroup / Graph2SMILES
  ☆64Updated 2 years ago
• OdinZhang / SDEGen
  ☆24Updated 2 years ago
• snu-lcbc / atom-in-SMILES
  Atom-in-SMILES tokenizer for SMILES strings.
  ☆42Updated last year
• wenhao-gao / synformer
  ☆71Updated 11 months ago
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆33Updated 2 years ago
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆39Updated 2 years ago
• ETHmodlab / BIMODAL
  Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
  ☆53Updated 5 years ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆45Updated last year
• jules-leguy / EvoMol
  Evolutionary algorithm for the optimization of molecular properties.
  ☆59Updated 7 months ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆38Updated 2 years ago
• wujialu / MF-SuP-pKa
  Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
  ☆20Updated 2 years ago
• jaechanglim / GGM
  graph generative model for molecule
  ☆40Updated 6 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆29Updated last year
• oxpig / DEVELOP
  ☆56Updated last year
• maxime-langevin / scaffold-constrained-generation
  ☆41Updated 5 years ago
• MolecularAI / Lib-INVENT
  ☆61Updated 2 years ago
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆29Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆91Updated last year
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• biomed-AI / DRlinker
  ☆26Updated 3 years ago
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆39Updated 5 years ago
• juanniwu / t-SMILES
  ☆39Updated 8 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 4 months ago