choderalab / persesLinks
Experiments with expanded ensembles to explore chemical space
☆197Updated 2 months ago
Alternatives and similar repositories for perses
Users that are interested in perses are comparing it to the libraries listed below
Sorting:
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆192Updated 2 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆286Updated 2 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆255Updated 6 months ago
- the simple alchemistry library☆231Updated 2 weeks ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆308Updated 2 weeks ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆376Updated 2 weeks ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆340Updated 2 weeks ago
- HTMD: Programming Environment for Molecular Discovery☆269Updated last month
- Force fields produced by the Open Force Field Initiative☆174Updated last week
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆209Updated last week
- High level API for using machine learning models in OpenMM simulations☆135Updated 2 weeks ago
- Describe and apply transformation on molecular structures and topologies☆130Updated last month
- OpenMM plugin to define forces with neural networks☆218Updated 10 months ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆277Updated last month
- Experimental and calculated small molecule hydration free energies☆129Updated 3 years ago
- psi4+RDKit☆104Updated 7 months ago
- Systematic force field optimization.☆156Updated last year
- MoleculeKit: Your favorite molecule manipulation kit☆230Updated 3 weeks ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆117Updated 7 years ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆134Updated last year
- The Open Free Energy toolkit☆232Updated this week
- An interoperable Python framework for biomolecular simulation.☆139Updated 2 weeks ago
- A Python package for calculating molecular features☆212Updated 3 weeks ago
- A script to run structural alerts using the RDKit and ChEMBL☆153Updated 2 years ago
- ANI-1 neural net potential with python interface (ASE)☆225Updated last year
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆145Updated 3 weeks ago
- OpenMM tutorial for the MSBS course☆180Updated last week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆211Updated last year
- Scoring of shape and ESP similarity with RDKit☆232Updated 4 months ago
- Δ-QML for medicinal chemistry☆105Updated 7 months ago