Alternatives and similar repositories for DeepReac

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

• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆53Updated 3 weeks ago
• deep-scaffold / deep_scaffold
  ☆26Updated 6 years ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆38Updated 2 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 5 years ago
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆20Updated 4 years ago
• YuYaoYang2333 / SyntaLinker
  Automatic Fragment Linking with Deep Conditional Transformer Neural Networks
  ☆55Updated 3 years ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆24Updated 5 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• oxpig / DEVELOP
  ☆57Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 years ago
• MolecularAI / DockStreamCommunity
  ☆28Updated 2 years ago
• Laboratoire-de-Chemoinformatique / RDTool
  Optimized version of the Reaction Decoder Tool (RDTool)
  ☆18Updated 5 years ago
• micahwang / RELATION
  ☆17Updated 3 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆47Updated 5 years ago
• wzxxxx / MGA
  MGA
  ☆44Updated 5 years ago
• m-mokaya / RIOP
  ☆18Updated 2 years ago
• oddt / rfscorevs
  RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening
  ☆49Updated 7 years ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆77Updated last month
• kotori-y / Scopy
  An integrated negative design python library for desirable HTS/VS database design
  ☆46Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆49Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆64Updated 2 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆22Updated 2 years ago
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆47Updated 2 years ago
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆59Updated 9 months ago
• cyangNYU / delta_LinF9_XGB
  ☆15Updated 3 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• zinph / Cheminformatics
  All the handy little scripts for cheminformatics related projects
  ☆34Updated 2 years ago
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆69Updated 3 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆92Updated 2 years ago
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆21Updated 6 months ago