Alternatives and similar repositories for egret-public

Users that are interested in egret-public are comparing it to the libraries listed below

• log-md / logmd
  ☆63Updated 4 months ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆42Updated last week
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆60Updated this week
• Psivant / stormm
  STORMM: Structure and TOpology Replica Molecular Mechanics
  ☆80Updated last week
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆72Updated 5 months ago
• paulrobustelli / Force-Fields
  Force Fields
  ☆65Updated 7 months ago
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆107Updated last week
• openmm / openmm_workshops
  ☆39Updated last year
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆76Updated last week
• samplchallenges / SAMPL9
  ☆31Updated last year
• IBM / trajcast
  TrajCast: Force-Free MD Through Autoregressive Equivariant Networks
  ☆55Updated 4 months ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆56Updated 10 months ago
• tiwarylab / alphafold2rave
  ☆69Updated last year
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆56Updated 8 months ago
• NVIDIA-Digital-Bio / nvMolKit
  A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…
  ☆126Updated this week
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆84Updated this week
• KMNitesh05 / GROMACS_tutorial
  ☆40Updated 2 years ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 6 months ago
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆53Updated 3 months ago
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆89Updated 7 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 6 months ago
• svats73 / mdml
  mdml: Deep Learning for Molecular Simulations
  ☆47Updated 4 months ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated last month
• PDBeurope / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆106Updated last year
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆47Updated 7 months ago
• OpenBioSim / sire
  Sire Molecular Simulations Framework
  ☆59Updated this week
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆40Updated last year
• bytedance / OpenMM-Python-Force
  Run OpenMM with forces provided by any Python program
  ☆37Updated 8 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated 2 weeks ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 4 months ago