Alternatives and similar repositories for reactivity_predictions_substitution

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

• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 3 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆14Updated 3 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆46Updated 5 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆31Updated 3 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆29Updated last year
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆83Updated 11 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆23Updated 5 years ago
• duaibeom-zz / MolFinder
  ☆17Updated 4 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆37Updated last year
• kienerj / molecule-slide-generator
  Generate images of molecules and their properties for use in presentations and reports
  ☆43Updated 3 years ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆20Updated 5 months ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆66Updated last year
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆19Updated 3 years ago
• coleygroup / openretro
  ☆23Updated 2 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆66Updated last year
• jidushanbojue / GraphRXN
  GraphRXN
  ☆30Updated 2 years ago
• n-yoshikawa / retrosynthesis_bot
  Twitter retrosynthesis bot
  ☆13Updated 3 years ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆58Updated last week
• RPirie96 / RGMolSA
  ☆35Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆48Updated 2 years ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆83Updated 2 weeks ago