Alternatives and similar repositories for QSARtuna

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

• molecularinformatics / roshambo
  ☆82Updated 11 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆89Updated 2 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆221Updated 4 months ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆146Updated 7 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆70Updated 4 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆127Updated 3 weeks ago
• molecularinformatics / Computational-ADME
  ☆90Updated last year
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆97Updated last week
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆37Updated last month
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆108Updated 11 months ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆90Updated 4 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 4 months ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆81Updated last week
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆145Updated 2 years ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆194Updated 6 months ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆70Updated 3 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆198Updated 3 weeks ago
• MolSSI-Education / iqb-2025
  This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…
  ☆82Updated 2 months ago
• DrugBud-Suite / CADD_Vault
  ☆52Updated 4 months ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆84Updated 2 years ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆84Updated this week
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆90Updated 2 years ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆44Updated last month
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆142Updated last month
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆141Updated last week
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆81Updated 6 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆82Updated last year
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆77Updated 10 months ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆60Updated 3 weeks ago