Alternatives and similar repositories for EFGs:

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

• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆76Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 5 months ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated last year
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆37Updated 4 years ago
• coleygroup / Graph2SMILES
  ☆54Updated last year
• wujialu / MF-SuP-pKa
  Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
  ☆19Updated 2 years ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆61Updated 3 months ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• qiangbo1222 / Uni-RXN-official
  ☆26Updated 11 months ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆38Updated 3 weeks ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆54Updated 2 months ago
• bbaillif / genbench3d
  Benchmarking deep learning models generating molecules in 3D
  ☆15Updated 3 months ago
• oxpig / DEVELOP
  ☆56Updated last year
• aspuru-guzik-group / group-selfies
  ☆59Updated last year
• Hyunseung-Kim / molGCT
  ☆25Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• THGLab / LP-PDBBind
  ☆38Updated last year
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated 2 weeks ago
• coleygroup / del_qsar
  ☆30Updated 2 years ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 10 months ago
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆31Updated last year
• wenhao-gao / synformer
  ☆40Updated 2 months ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• molML / traversing_chem_space
  ☆22Updated 7 months ago
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆32Updated 2 years ago