Alternatives and similar repositories for DeepReac:

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

• MolecularAI / Lib-INVENT-dataset
  ☆18Updated last year
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆36Updated last year
• wzxxxx / MGA
  MGA
  ☆42Updated 4 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• oxpig / DEVELOP
  ☆56Updated 10 months ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated last year
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆16Updated 10 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆19Updated last year
• micahwang / RELATION
  ☆15Updated 2 years ago
• ComputArtCMCG / PLANET
  ☆55Updated last year
• mindrank-ai / PharmaBench
  ☆28Updated 9 months ago
• yydiao1025 / MacFrag
  ☆19Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆22Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆72Updated last year
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆17Updated 3 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• karanicolaslab / PROTAC_ternary
  ☆17Updated 2 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆38Updated 4 years ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆23Updated last year
• prokia / deepHops
  source code for deppHop
  ☆33Updated 2 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• mathcom / COMA
  COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses
  ☆18Updated last year
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆42Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆43Updated last year
• cyangNYU / delta_LinF9_XGB
  ☆14Updated 2 years ago
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆55Updated 2 years ago
• Hyunseung-Kim / molGCT
  ☆25Updated last year
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆38Updated last year