Alternatives and similar repositories for molecular_design_with_beam_search

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

• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆20Updated 3 years ago
• bigginlab / aescore
  Learning Protein-Ligand Properties with Atomic Environment Vectors
  ☆10Updated last year
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• ryienh / graph-dock
  GNN enabled surrogate modeling for chemical docking
  ☆15Updated 3 years ago
• PaccMann / paccmann_kinase_binding_residues
  Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…
  ☆37Updated 3 years ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆35Updated 4 years ago
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 3 years ago
• rdkit / PREFER
  ☆29Updated 2 years ago
• LBLQMM / MACAW
  ☆14Updated 3 years ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• MolecularAI / exahustive_search_mol2mol
  ☆12Updated last year
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆55Updated 2 months ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• ncats / herg-ml
  ☆17Updated 2 years ago
• keiserlab / autofragdiff
  Autoregressive fragment-based diffusion for target-aware ligand design
  ☆31Updated last year
• aivant / ShapeLinker
  ☆24Updated last year
• sekijima-lab / mermaid
  ☆12Updated 4 years ago
• grisoniFr / de_novo_design_RNN
  Code for "De novo molecular design with chemical language models"
  ☆13Updated 4 years ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆24Updated 3 years ago
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆21Updated last year
• totient-bio / gatnn-vs
  Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning
  ☆21Updated 4 years ago
• biomed-AI / DRlinker
  ☆26Updated 3 years ago
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆17Updated 2 years ago
• jidushanbojue / YaSAScore
  Prediction of compound synthesis accessibility bashed on reaction knowledge graph
  ☆18Updated 3 years ago
• eloyfelix / blog_notebooks
  blogpost notebooks
  ☆20Updated 5 years ago
• sdecesco / CNS_MPO
  Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score
  ☆11Updated 7 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 7 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated 2 years ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆46Updated last year
• HankerWu / TamGent
  Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design
  ☆20Updated 2 years ago