Alternatives and similar repositories for one_step_retrosynth_ai

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

• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆21Updated 4 years ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆19Updated 3 years ago
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated 11 months ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆22Updated 4 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• MolecularAI / route-distances
  Tools and routines to calculate distances between synthesis routes and to cluster them.
  ☆27Updated 6 months ago
• bayer-science-for-a-better-life / pKAI
  pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction
  ☆29Updated 4 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• eloyfelix / blog_notebooks
  blogpost notebooks
  ☆20Updated 5 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated 2 years ago
• bigchem / retrosynthesis
  Applying deep neural networks for retrosynthesis tasks
  ☆37Updated 5 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆34Updated 2 years ago
• LBLQMM / MACAW
  ☆14Updated 3 years ago
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆16Updated last year
• ncats / herg-ml
  ☆17Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• sekijima-lab / mermaid
  ☆12Updated 4 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• shiwentao00 / Pocket2Drug
  Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.
  ☆22Updated 3 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 4 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• zguo235 / bayesian_retro
  A bayesian retrosynthesis algorithm
  ☆13Updated 4 years ago
• Actelion / openchemlib-hyperspace
  substructure search in large combinatorial spaces using openchemlib
  ☆22Updated 2 months ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆17Updated 12 years ago
• schwallergroup / fsscore
  ☆20Updated last year
• ljmartin / dockviz
  docking visualization with py3dmol and streamlit
  ☆24Updated 4 years ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆38Updated 7 months ago