Alternatives and similar repositories for PyFingerprint

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

• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆69Updated 2 months ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆145Updated 5 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆80Updated last year
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆79Updated last week
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆84Updated 3 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆74Updated last year
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆70Updated this week
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆87Updated 2 months ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆119Updated 2 years ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆30Updated this week
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆183Updated 3 weeks ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆77Updated last year
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆104Updated 3 weeks ago
• greglandrum / rdkit-blog-fastpages
  ☆19Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆67Updated last month
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆171Updated 2 weeks ago
• molecularinformatics / Computational-ADME
  ☆88Updated last year
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆136Updated 2 weeks ago
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆18Updated 3 years ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆137Updated last week
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆69Updated last month
• DrugBud-Suite / CADD_Vault
  ☆50Updated 2 months ago
• connorcoley / scscore
  ☆97Updated 4 years ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆118Updated last week
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated this week
• kirosc / dnn-toxicity-prediction
  A convolutional neural network predicts the toxicity of a drug based on its molecular structure.
  ☆14Updated 6 years ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆216Updated 2 months ago
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆69Updated 11 months ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆48Updated 4 years ago