Alternatives and similar repositories for qsar-tools

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

• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated last month
• durrantlab / dimorphite_dl
  Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…
  ☆29Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆123Updated 2 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆66Updated last week
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 4 months ago
• apahl / rdkit_ipynb_tools
  RDKit Tools for the IPython Notebook
  ☆46Updated 6 years ago
• czodrowskilab / VSFlow
  ☆89Updated 2 months ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆47Updated 4 years ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆68Updated 2 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆76Updated last year
• 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.
  ☆49Updated last month
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆74Updated last year
• chemalot / chemalot
  chemalot: a command-line cheminformatics open-source package
  ☆37Updated last year
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆69Updated last month
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated 3 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆53Updated last year
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆48Updated 4 years ago
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆49Updated 6 months ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 10 months ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆128Updated last week
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year
• iwatobipen / chemo_info
  ☆32Updated last month
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆41Updated 5 years ago
• qusers / qligfep
  ☆49Updated 3 months ago