Alternatives and similar repositories for molecule-generator

Users that are interested in molecule-generator are comparing it to the libraries listed below

• jaechanglim / GGM
  graph generative model for molecule
  ☆39Updated 5 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 3 years ago
• ETHmodlab / BIMODAL
  Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
  ☆51Updated 5 years ago
• kotori-y / Scopy
  An integrated negative design python library for desirable HTS/VS database design
  ☆45Updated 2 years ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆42Updated 5 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆74Updated last year
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆80Updated last year
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated 3 weeks ago
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆58Updated 10 months ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 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…
  ☆25Updated last year
• EBjerrum / molvecgen
  Molecular vectorization and batch generation
  ☆51Updated 4 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated last year
• kirosc / dnn-toxicity-prediction
  A convolutional neural network predicts the toxicity of a drug based on its molecular structure.
  ☆14Updated 6 years ago
• XinhaoLi74 / MolPMoFiT
  ☆46Updated 2 years ago
• chengwang88 / deltavina
  DeltaVina scoring function
  ☆41Updated 8 years ago
• jkwang93 / ChemistGA
  ☆24Updated 2 years ago
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆19Updated 10 months ago
• zinph / Cheminformatics
  All the handy little scripts for cheminformatics related projects
  ☆33Updated 2 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• clinfo / SBMolGen
  ☆43Updated 3 years ago
• YuYaoYang2333 / SyntaLinker
  Automatic Fragment Linking with Deep Conditional Transformer Neural Networks
  ☆54Updated 3 years ago