Alternatives and similar repositories for qsar-tools

Users that are interested in qsar-tools are comparing it to the libraries listed below

• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆83Updated 10 months ago
• czodrowskilab / VSFlow
  ☆98Updated 8 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• dkoes / rdkit-scripts
  A collection of cheminformatics scripts that use rdkit
  ☆70Updated 3 years ago
• PatWalters / chem_tutorial
  ☆91Updated 3 years ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆95Updated 3 weeks ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆54Updated 3 weeks ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• duerrsimon / substrate-scope-plot
  ☆55Updated 6 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆76Updated last month
• delemottelab / InfleCS-free-energy-clustering-tutorial
  Python tutorial for estimating and clustering free energy landscapes with InfleCS.
  ☆30Updated 3 years ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆53Updated last week
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆57Updated 7 months ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆62Updated last year
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆84Updated 2 months ago
• cimm-kzn / 3D-MIL-QSAR
  Conformer multi-instance machine Learning
  ☆59Updated last month
• otayfuroglu / deepQM
  ☆28Updated 6 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 2 months ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆52Updated 4 years ago
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆52Updated 6 years ago
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆41Updated last year
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆61Updated 2 months ago
• durrantlab / autogrow4
  AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…
  ☆50Updated last month
• molecularinformatics / roshambo
  ☆90Updated last year
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆45Updated 4 years ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆63Updated last year
• PatWalters / solubility
  An implementation of Delaney's ESOL method using the RDKit
  ☆61Updated 7 years ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆67Updated last month
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated last week