Alternatives and similar repositories for openfe

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

• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆211Updated last year
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆183Updated this week
• 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…
  ☆218Updated last month
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆117Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆133Updated last month
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆232Updated 4 months ago
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆255Updated 6 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆153Updated 2 years ago
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆145Updated 3 weeks ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆202Updated 11 months ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆166Updated 4 months ago
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆139Updated 3 weeks ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆257Updated 3 weeks ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆213Updated last month
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆201Updated 2 years ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆174Updated last week
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆130Updated last month
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆82Updated 2 years ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆115Updated 2 months ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆68Updated 2 months ago
• molecularinformatics / roshambo
  ☆91Updated last year
• drorlab / pensa
  PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
  ☆146Updated 10 months ago
• EBjerrum / rdeditor
  Simple RDKit molecule editor GUI using PySide
  ☆166Updated 11 months ago
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆162Updated 2 months ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆76Updated last month
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆192Updated 2 years ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆76Updated 2 years ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆136Updated last month
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆106Updated 2 weeks ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆212Updated 3 weeks ago