Alternatives and similar repositories for DeepReac

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

• micahwang / RELATION
  ☆17Updated 2 years ago
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆18Updated 4 years ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆19Updated 2 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆49Updated last month
• czodrowskilab / Machine-learning-meets-pKa
  ☆75Updated last year
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆44Updated 2 years ago
• wujialu / MF-SuP-pKa
  Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
  ☆20Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆57Updated 2 years ago
• Chokyotager / NotYetAnotherNightshade
  Graph variational encoders for drug engineering and potentiation
  ☆29Updated last year
• wzxxxx / MGA
  MGA
  ☆43Updated 4 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆25Updated last year
• Laboratoire-de-Chemoinformatique / RDTool
  Optimized version of the Reaction Decoder Tool (RDTool)
  ☆18Updated 4 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
• deep-scaffold / deep_scaffold
  ☆26Updated 5 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• fimrie / DeepCoy
  ☆28Updated last year
• coleygroup / del_qsar
  ☆30Updated 3 years ago
• jp43 / DockBox
  Python package to facilitate the use of popular docking software
  ☆16Updated 2 years ago
• yabmtm / Free-Energy-Perturbation-FEP
  Scripts for running alchemical, free-energy perturbation simulations using Gromacs
  ☆14Updated 7 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆80Updated last year
• cyangNYU / delta_LinF9_XGB
  ☆14Updated 3 years ago
• yydiao1025 / MacFrag
  ☆26Updated 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
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆69Updated last month