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.
  ☆45Updated 3 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• sekijima-lab / mermaid
  ☆12Updated 4 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆21Updated 4 years ago
• grisoniFr / whales_descriptors
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆27Updated 4 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆21Updated 2 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• larngroup / DiverseDRL
  ☆12Updated 5 years ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆23Updated 5 years ago
• Laboratoire-de-Chemoinformatique / RDTool
  Optimized version of the Reaction Decoder Tool (RDTool)
  ☆18Updated 5 years ago
• duaibeom-zz / MolFinder
  ☆17Updated 4 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆23Updated 2 years ago
• jku-vds-lab / cime
  cime public repository
  ☆32Updated 2 years ago
• alberdom88 / moo-denovo
  Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
  ☆13Updated 5 years ago
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆20Updated 4 months ago
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated last week
• keiserlab / e3fp-paper
  3D molecular fingerprints (E3FP) paper repo
  ☆15Updated 4 years ago
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆35Updated 2 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆46Updated 5 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
• MolecularAI / route-distances
  Tools and routines to calculate distances between synthesis routes and to cluster them.
  ☆27Updated 7 months ago
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆23Updated last month
• bigchem / retrosynthesis
  Applying deep neural networks for retrosynthesis tasks
  ☆37Updated 5 years ago
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 4 years ago
• reymond-group / CASP-and-dataset-performance
  Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
  ☆48Updated 4 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• iwatobipen / chemo_info
  ☆31Updated 7 months ago