MolecularAI / SMILES-RL

Related projects: ⓘ

• biomed-AI / DRlinker
  ☆21Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆25Updated last month
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆28Updated 6 months ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆28Updated last year
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆43Updated 6 months ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆33Updated 4 months ago
• qiangbo1222 / Uni-RXN-official
  ☆22Updated 5 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆42Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆61Updated 8 months ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆29Updated this week
• DrugBud-Suite / CADD_Vault
  ☆21Updated last week
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆30Updated 8 months ago
• Hyunseung-Kim / molGCT
  ☆24Updated 8 months ago
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)
  ☆41Updated 2 weeks ago
• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 3 years ago
• rdkit / PREFER
  ☆24Updated last year
• jaimergp / autodocktools-prepare-py3k
  Python 3 fork for the preparation scripts contained in AutoDockTools
  ☆17Updated 3 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆30Updated 11 months ago
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆17Updated last month
• THGLab / LP-PDBBind
  ☆29Updated 7 months ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆38Updated 2 months ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆23Updated 3 weeks ago
• juanniwu / t-SMILES
  ☆24Updated 2 months ago
• MolecularAI / DockStreamCommunity
  ☆25Updated last year
• mahendra-awale / medchem_moves
  ☆44Updated 3 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆66Updated 2 years ago
• aivant / ShapeLinker
  ☆21Updated 3 months ago
• knu-lcbc / MolForge
  ☆18Updated last year
• luoyunan / KDBNet
  Kinase–drug binding prediction with calibrated uncertainty quantification
  ☆21Updated 7 months ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆21Updated last year