Alternatives and similar repositories for bayesian_retro:

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

• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 4 years ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• Laboratoire-de-Chemoinformatique / RDTool
  Optimized version of the Reaction Decoder Tool (RDTool)
  ☆16Updated 4 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆24Updated 9 months ago
• clinfo / ReTReK
  ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge
  ☆30Updated last year
• LindeSchoenmaker / SMILES-corrector
  ☆25Updated 9 months ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆39Updated 4 years ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆19Updated last year
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆23Updated last year
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆33Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆37Updated last year
• bigchem / retrosynthesis
  Applying deep neural networks for retrosynthesis tasks
  ☆36Updated 4 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 11 months ago
• sekijima-lab / mermaid
  ☆12Updated 3 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• iwatobipen / playground
  ☆37Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 10 months ago
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆19Updated 6 months ago
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated 3 months ago
• connorcoley / retrotemp
  Retrosynthesis by template prediction (a la Segler and Waller)
  ☆29Updated 6 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆15Updated last year
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 2 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆20Updated last month