Alternatives and similar repositories for EvoMol

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

• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• PatWalters / yamc
  Yet another ML method comparison
  ☆16Updated 3 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 5 years ago
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆19Updated 3 years ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆48Updated last year
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆51Updated 3 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆50Updated 5 years ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆92Updated 2 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆76Updated 3 years ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• whoyouwith91 / solvation_energy_prediction
  This repo contains the codes to run solvation free energy prediction.
  ☆11Updated 3 years ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆25Updated last year
• osmoai / osmordred
  Mordred port in cpp
  ☆53Updated 10 months ago
• maxime-langevin / scaffold-constrained-generation
  ☆41Updated 5 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆29Updated last year
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆23Updated 5 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 4 months ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆40Updated 4 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆38Updated last year
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆81Updated 4 years ago
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆43Updated 2 years ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆84Updated last month
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆86Updated 3 years ago
• coleygroup / openretro
  ☆23Updated 2 years ago
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆52Updated 6 years ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆63Updated last year