Alternatives and similar repositories for group-selfies

Users that are interested in group-selfies are comparing it to the libraries listed below

• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆75Updated this week
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆54Updated 6 months ago
• mirunacrt / synflownet
  A GFlowNet with a chemical synthesis action space.
  ☆51Updated 3 months ago
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆33Updated 5 months ago
• coleygroup / sparrow
  ☆51Updated 3 weeks ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆127Updated 9 months ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆66Updated last month
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆52Updated 2 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆64Updated 3 weeks ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated 2 years ago
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆81Updated 6 months ago
• 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 6 months ago
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆81Updated 3 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆59Updated last month
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆78Updated last year
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• wenhao-gao / synformer
  ☆42Updated 4 months ago
• coleygroup / openretro
  ☆24Updated last year
• coleygroup / Graph2SMILES
  ☆55Updated last year
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆73Updated 9 months ago
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 2 months ago
• wenhao-gao / SynNet
  ☆88Updated 2 years ago
• mrodobbe / Rxn-INSIGHT
  Analyzing chemical databases and predicting reaction conditions with cheminformatics
  ☆36Updated last month
• molecularinformatics / Computational-ADME
  ☆86Updated last year
• MolecularAI / SMILES-RL
  ☆18Updated 5 months ago
• biomed-AI / DRlinker
  ☆24Updated 2 years ago
• THGLab / LP-PDBBind
  ☆40Updated last year
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago