choderalab / persesLinks
Experiments with expanded ensembles to explore chemical space
☆192Updated 7 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.☆187Updated 2 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆243Updated 3 months ago
- the simple alchemistry library☆219Updated 3 weeks ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆270Updated last month
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆290Updated 2 weeks ago
- Force fields produced by the Open Force Field Initiative☆158Updated this week
- High level API for using machine learning models in OpenMM simulations☆125Updated 2 weeks ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆204Updated last week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆358Updated 2 weeks ago
- OpenMM plugin to define forces with neural networks☆205Updated 6 months ago
- Systematic force field optimization.☆152Updated 9 months ago
- psi4+RDKit☆102Updated 4 months ago
- An interoperable Python framework for biomolecular simulation.☆121Updated last week
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆208Updated last month
- LOOS: a lightweight object-oriented structure analysis library☆125Updated 5 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆318Updated last week
- HTMD: Programming Environment for Molecular Discovery☆268Updated 3 months ago
- Describe and apply transformation on molecular structures and topologies☆119Updated last week
- Experimental and calculated small molecule hydration free energies☆123Updated 2 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆115Updated 6 years ago
- The Open Free Energy toolkit☆196Updated this week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆137Updated last week
- A script to run structural alerts using the RDKit and ChEMBL☆147Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated 3 weeks ago
- MoleculeKit: Your favorite molecule manipulation kit☆227Updated 2 weeks ago
- Molecular bloom filter tool☆123Updated last month
- Δ-QML for medicinal chemistry☆102Updated 4 months ago
- OpenMM plugin to interface with PLUMED☆68Updated 6 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆195Updated last year
- Molecule Validation and Standardization☆175Updated 5 years ago