Alternatives and similar repositories for PyFingerprint

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

• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆122Updated 2 years ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆91Updated 5 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆85Updated last year
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆107Updated 4 months ago
• EBjerrum / molvecgen
  Molecular vectorization and batch generation
  ☆50Updated 4 years ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆83Updated last week
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 8 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆72Updated 6 months ago
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆49Updated 2 years ago
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆64Updated 2 years ago
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆74Updated last year
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆18Updated 4 years ago
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆114Updated 4 years ago
• HyunSeobKim / CHEM-BERT
  pre-training BERT with molecular data
  ☆48Updated 3 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆90Updated 4 years ago
• molecularinformatics / Computational-ADME
  ☆92Updated last year
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 4 years ago
• zinph / Cheminformatics
  All the handy little scripts for cheminformatics related projects
  ☆34Updated 2 years ago
• XinhaoLi74 / MolPMoFiT
  ☆45Updated 3 years ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆143Updated 2 weeks ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆150Updated 2 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 5 years ago
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆58Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• tbwxmu / SAMPN
  ☆47Updated 5 years ago
• coleygroup / del_qsar
  ☆31Updated 3 years ago
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆51Updated 6 years ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆43Updated last month