Alternatives and similar repositories for Cheminformatics:

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

• wujialu / MF-SuP-pKa
  Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
  ☆19Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• fimrie / DeepCoy
  ☆27Updated last year
• onecoinbuybus / chemoinformatics
  ☆49Updated last year
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆55Updated 8 months ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated last year
• YuYaoYang2333 / SyntaLinker
  Automatic Fragment Linking with Deep Conditional Transformer Neural Networks
  ☆54Updated 3 years ago
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆17Updated 3 years ago
• greglandrum / rdkit-blog-fastpages
  ☆19Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆76Updated last year
• clinfo / SBMolGen
  ☆42Updated 2 years ago
• PatWalters / kmeans
  K-means clustering
  ☆22Updated 3 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆27Updated 3 months ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆65Updated 3 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• bm2-lab / DeepReac
  ☆17Updated 3 years ago
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆19Updated 8 months ago
• XinhaoLi74 / Hierarchical-QSAR-Modeling
  ☆31Updated 5 years ago
• Jamson-Zhong / Graph2Edits
  ☆31Updated last year
• sagawatatsuya / ReactionT5
  ☆11Updated last week
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆63Updated last week
• wzxxxx / MGA
  MGA
  ☆42Updated 4 years ago
• idrugLab / FP-GNN
  ☆60Updated 2 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• ETHmodlab / lsfml
  Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning
  ☆18Updated last year
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆116Updated 2 years ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆18Updated 3 years ago
• kirosc / dnn-toxicity-prediction
  A convolutional neural network predicts the toxicity of a drug based on its molecular structure.
  ☆13Updated 6 years ago