Alternatives and similar repositories for openmm-torch

Users that are interested in openmm-torch are comparing it to the libraries listed below

• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆172Updated 4 months ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆112Updated 3 months ago
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆238Updated this week
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆151Updated 2 months ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆306Updated last month
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆279Updated 2 weeks ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆171Updated last month
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆186Updated last year
• 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…
  ☆202Updated last week
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆344Updated this week
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆185Updated 10 months ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆216Updated this week
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆421Updated this week
• openmm / NNPOps
  High-performance operations for neural network potentials
  ☆93Updated 3 months ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆237Updated this week
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆272Updated 5 months ago
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆115Updated this week
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆223Updated this week
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆144Updated last year
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆192Updated 4 months ago
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆257Updated 3 months ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated last month
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆184Updated last year
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆218Updated 3 months ago
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆134Updated last week
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆84Updated 4 months ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆150Updated last month
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆188Updated 5 months ago
• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆289Updated 3 weeks ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆104Updated last week