Alternatives and similar repositories for EvoMol

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

• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆79Updated 4 years ago
• mahendra-awale / medchem_moves
  ☆46Updated 4 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• jensengroup / GB-GM
  Graph-based generative model
  ☆25Updated 6 years ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆56Updated 10 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆72Updated 5 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆89Updated 2 weeks ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 5 years ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆66Updated 9 months ago
• PatWalters / yamc
  Yet another ML method comparison
  ☆16Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆86Updated last year
• drorlab / combind
  Integrated physics-based and ligand-based modeling.
  ☆64Updated 3 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆27Updated 11 months ago
• maxime-langevin / scaffold-constrained-generation
  ☆39Updated 4 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 8 months ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 6 months ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆90Updated 4 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆75Updated 3 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆37Updated last year
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆18Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆48Updated 2 years ago
• jaechanglim / GGM
  graph generative model for molecule
  ☆39Updated 5 years ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆25Updated last year