Alternatives and similar repositories for Cheminformatics

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

• czodrowskilab / Machine-learning-meets-pKa
  ☆74Updated last year
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆31Updated 5 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆80Updated last year
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆18Updated 3 years ago
• clinfo / SBMolGen
  ☆43Updated 3 years ago
• onecoinbuybus / chemoinformatics
  ☆49Updated last year
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• bm2-lab / DeepReac
  ☆17Updated 3 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated 3 weeks ago
• kirosc / dnn-toxicity-prediction
  A convolutional neural network predicts the toxicity of a drug based on its molecular structure.
  ☆14Updated 6 years ago
• fimrie / DeepCoy
  ☆28Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆69Updated 11 months ago
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆44Updated last year
• qiangbo1222 / Uni-RXN-official
  ☆27Updated last year
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 10 months ago
• wzxxxx / MGA
  MGA
  ☆43Updated 4 years ago
• greglandrum / rdkit-blog-fastpages
  ☆19Updated 2 years ago
• yydiao1025 / MacFrag
  ☆26Updated 2 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆69Updated 2 months ago
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆42Updated last year
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• coleygroup / del_qsar
  ☆30Updated 2 years ago
• wujialu / MF-SuP-pKa
  Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
  ☆19Updated 2 years ago
• YuYaoYang2333 / SyntaLinker
  Automatic Fragment Linking with Deep Conditional Transformer Neural Networks
  ☆54Updated 3 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆77Updated last year
• Chokyotager / NotYetAnotherNightshade
  Graph variational encoders for drug engineering and potentiation
  ☆29Updated last year
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆42Updated 5 years ago