Alternatives and similar repositories for PyAutoFEP

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

• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆154Updated last week
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆124Updated 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…
  ☆207Updated 2 weeks ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆122Updated 2 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆151Updated 5 months ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆112Updated last year
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆196Updated 7 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆222Updated this week
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆177Updated 3 months ago
• CharlesHahn / DuIvyTools
  A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).
  ☆80Updated last year
• katritchlab / V-SYNTHES
  ☆76Updated 3 years ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆146Updated 2 years ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆143Updated 2 months ago
• dptech-corp / Uni-GBSA
  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…
  ☆113Updated 9 months ago
• Valdes-Tresanco-MS / AutoDockTools_py3
  Python3 translation of AutoDockTools
  ☆125Updated last year
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆193Updated last year
• rlabduke / reduce
  Reduce - tool for adding and correcting hydrogens in PDB files
  ☆151Updated 3 months ago
• schrojunzhang / KarmaDock
  ☆122Updated last year
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆234Updated 2 months ago
• sc8668 / RTMScore
  ☆105Updated 2 years ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆243Updated 3 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…
  ☆82Updated 2 months ago
• jamesgleave / DD_protocol
  Official repository for the Deep Docking protocol
  ☆120Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆128Updated this week
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆86Updated last year
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆149Updated 8 months ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆194Updated last month
• mwojcikowski / smina
  ☆125Updated 6 years ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆107Updated 3 months ago