Alternatives and similar repositories for SMILES-RL:

Users that are interested in SMILES-RL are comparing it to the libraries listed below

• qiangbo1222 / Uni-RXN-official
  ☆27Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 6 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆62Updated 3 months ago
• biomed-AI / DRlinker
  ☆24Updated 2 years ago
• oxpig / DEVELOP
  ☆55Updated last year
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• MatthewMasters / EDM-Dock
  ☆32Updated 2 years ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆51Updated last month
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆33Updated 5 months ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆39Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆76Updated last year
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆34Updated last year
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆39Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆19Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆24Updated 10 months ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆42Updated 9 months ago
• molML / traversing_chem_space
  ☆22Updated 8 months ago
• aivant / ShapeLinker
  ☆23Updated 10 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆52Updated last year
• wenhao-gao / synformer
  ☆42Updated 3 months ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆40Updated 2 weeks ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆41Updated 2 months ago
• aspuru-guzik-group / group-selfies
  ☆60Updated last year
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆19Updated 8 months ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 11 months ago
• snu-micc / BR-SAScore
  Building-block and reaction-aware SAScore
  ☆13Updated last month
• jaimergp / autodocktools-prepare-py3k
  Python 3 fork for the preparation scripts contained in AutoDockTools
  ☆20Updated 3 years ago