Alternatives and similar repositories for GraphRXN

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

• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 7 months ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆20Updated 4 years ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 3 years ago
• rdkit / PREFER
  ☆28Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆43Updated 4 years ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆25Updated last year
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆42Updated 5 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆19Updated 10 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆35Updated last year
• n-yoshikawa / retrosynthesis_bot
  Twitter retrosynthesis bot
  ☆13Updated 2 years ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated 10 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆18Updated 3 years ago
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆17Updated 4 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆80Updated last year
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆19Updated last month
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆29Updated 11 months ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆40Updated 9 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆60Updated last year
• snu-micc / BR-SAScore
  Building-block and reaction-aware SAScore
  ☆13Updated 2 months ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• batistagroup / ChemSpaceAL
  ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation
  ☆21Updated 10 months ago