Alternatives and similar repositories for PyAutoFEP:

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

• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆109Updated 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…
  ☆102Updated 3 months ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆140Updated 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…
  ☆186Updated 2 weeks ago
• CharlesHahn / DuIvyTools
  A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).
  ☆65Updated 6 months ago
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆137Updated last month
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆104Updated 8 months ago
• Valdes-Tresanco-MS / gmx_MMPBSA
  gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
  ☆239Updated last month
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆209Updated last year
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆155Updated 6 months ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆113Updated last year
• CharlesHahn / DuIvy
  some scripts for analysis of MD and CADD. And some tutorials.
  ☆53Updated 6 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆183Updated 3 weeks ago
• forlilab / Meeko
  Interface for AutoDock, molecule parameterization
  ☆223Updated 3 weeks ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆154Updated last month
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆163Updated 6 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆136Updated last year
• Valdes-Tresanco-MS / AutoDockTools_py3
  Python3 translation of AutoDockTools
  ☆111Updated 8 months ago
• rlabduke / reduce
  Reduce - tool for adding and correcting hydrogens in PDB files
  ☆134Updated 3 months ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated 4 months ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆103Updated last month
• katritchlab / V-SYNTHES
  ☆75Updated 3 years ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆197Updated 5 months ago
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆386Updated 2 weeks ago
• tubiana / TTClust
  clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)
  ☆111Updated 9 months ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆167Updated 4 years ago
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆129Updated last week
• dockstring / dockstring
  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…
  ☆163Updated 2 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆122Updated 2 months ago