Alternatives and similar repositories for Leveraging-VAE-to-generate-molecules:

Users that are interested in Leveraging-VAE-to-generate-molecules are comparing it to the libraries listed below

• cimm-kzn / 3D-MIL-QSAR
  Multi-instance ML for ligand bioactivity prediction
  ☆55Updated 6 months ago
• bayeslabs / genmol
  Molecular Structure Generation
  ☆26Updated 5 months ago
• XinhaoLi74 / Hierarchical-QSAR-Modeling
  ☆30Updated 5 years ago
• XinhaoLi74 / MolPMoFiT
  ☆45Updated 2 years ago
• pulimeng / eToxPred
  A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.
  ☆42Updated 4 years ago
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆17Updated 3 years ago
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆60Updated 7 months ago
• ikmckenz / adme-pred-py
  Python implementation of common ADME properties.
  ☆32Updated last year
• shenwanxiang / ChemBench
  MoleculeNet benchmark dataset & MolMapNet dataset
  ☆62Updated 2 years ago
• EBjerrum / molvecgen
  Molecular vectorization and batch generation
  ☆51Updated 3 years ago
• sirimullalab / DLSCORE
  DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity
  ☆49Updated last year
• volkamerlab / ai_in_medicine
  ☆35Updated 2 years ago
• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆66Updated 3 years ago
• schrodinger / schrodingerdeepchem
  Deep-learning models for Drug Discovery and Quantum Chemistry
  ☆27Updated 7 years ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆46Updated 3 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆65Updated 3 years ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆103Updated 3 weeks ago
• UnixJunkie / smi2sdf3d
  3D diverse conformers generation using rdkit
  ☆23Updated 2 years ago
• Dierme / latent-gan
  An implementation of the Latent Gan as discribed in the publication [cite]
  ☆59Updated 3 years ago
• LamUong / Generate-novel-molecules-with-LSTM
  Novel molecules generation with LSTM
  ☆18Updated 4 years ago
• theochem / B3DB
  A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
  ☆50Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆60Updated last month
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆112Updated last year
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆18Updated 3 years ago
• RyanZR / labodock
  LABODOCK: A Colab-Based Molecular Docking Tools
  ☆43Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆50Updated 5 years ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated 3 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆42Updated this week
• DrugBud-Suite / CADD_Vault
  ☆37Updated 3 weeks ago