Alternatives and similar repositories for QSARtuna

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

• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆72Updated 5 months ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆149Updated 8 months ago
• molecularinformatics / roshambo
  ☆85Updated last year
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆225Updated 3 weeks ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆201Updated 2 weeks ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆92Updated last month
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆43Updated last month
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆98Updated this week
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆83Updated last week
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆91Updated 5 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆196Updated 7 months ago
• molecularinformatics / Computational-ADME
  ☆92Updated last year
• ingcoder / unomd
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆164Updated last month
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆129Updated 2 weeks ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆147Updated 2 years ago
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆151Updated 9 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 6 months ago
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆147Updated last week
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆90Updated 2 years ago
• DrugBud-Suite / CADD_Vault
  ☆54Updated 5 months ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆113Updated 2 weeks ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆70Updated 2 weeks ago
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆193Updated 3 weeks ago
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆202Updated 3 weeks ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆122Updated 2 years ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆84Updated last week
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆85Updated 2 years ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆78Updated 2 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆85Updated last year