Alternatives and similar repositories for datawarrior

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

• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆190Updated last year
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆218Updated 3 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆185Updated last week
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆87Updated 2 months ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆207Updated 9 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆188Updated 5 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆171Updated last month
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆119Updated 3 weeks ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆119Updated 2 years ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆172Updated 5 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆77Updated 2 years ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆150Updated last month
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆145Updated 6 months ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆135Updated last week
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆124Updated 3 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆144Updated last year
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆112Updated 4 years ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆104Updated 10 months 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…
  ☆81Updated 3 weeks ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆236Updated last month
• kmansouri / OPERA
  Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…
  ☆101Updated 8 months ago
• CharlesHahn / DuIvyTools
  A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).
  ☆74Updated 10 months ago
• rinikerlab / lightweight-registration
  lwreg is a lightweight registration system for chemical registration and data storage.
  ☆76Updated last month
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆138Updated last month
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆216Updated this week
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆148Updated 3 months ago
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆132Updated last month
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆104Updated last month
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆115Updated 2 years ago
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆229Updated 2 weeks ago