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.
  ☆69Updated 2 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆216Updated 2 months ago
• molecularinformatics / roshambo
  ☆80Updated 9 months ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆145Updated 5 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆183Updated 3 weeks ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆128Updated this week
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆90Updated this week
• molecularinformatics / Computational-ADME
  ☆88Updated last year
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆87Updated 2 months ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆70Updated this week
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆123Updated 2 months ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆119Updated 2 years ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆143Updated last year
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆84Updated 4 months ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆69Updated last month
• PatWalters / TS
  Thompson Sampling
  ☆67Updated 3 weeks ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆188Updated 4 months ago
• DrugBud-Suite / CADD_Vault
  ☆50Updated 2 months ago
• GHeinzelmann / BAT.py
  The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…
  ☆198Updated 3 months ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆186Updated 2 weeks ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆115Updated 2 years ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆104Updated 9 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆87Updated 2 years ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆76Updated last week
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆30Updated this week
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 4 months ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆107Updated last year
• czodrowskilab / VSFlow
  ☆89Updated 3 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆80Updated last year
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆171Updated 5 years ago