alchemistry / alchemlyb
the simple alchemistry library
☆211Updated 4 months ago
Alternatives and similar repositories for alchemlyb:
Users that are interested in alchemlyb are comparing it to the libraries listed below
- Force fields produced by the Open Force Field Initiative☆148Updated last week
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆127Updated 11 months ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆250Updated last month
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆132Updated 3 weeks ago
- Auto3D generates low-energy conformers from SMILES/SDF☆166Updated last month
- Scoring of shape and ESP similarity with RDKit☆214Updated last month
- Describe and apply transformation on molecular structures and topologies☆111Updated this week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆185Updated last year
- Experimental and calculated small molecule hydration free energies☆116Updated 2 years ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆146Updated 2 weeks ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆107Updated 2 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆187Updated last year
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆339Updated this week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆270Updated this week
- A Python package for calculating molecular features☆171Updated 3 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆142Updated 2 weeks ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆143Updated 7 months ago
- ☆124Updated last year
- Benchmark set for relative free energy calculations.☆105Updated 11 months ago
- Conversion tool for molecular simulations☆196Updated 10 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆231Updated 5 months ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆226Updated 3 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated last month
- Some useful RDKit functions☆165Updated last month
- Martini 3 small-molecule database☆59Updated 8 months ago
- OpenMM plugin to interface with PLUMED☆66Updated last month
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆195Updated 2 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆139Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆173Updated 8 months ago
- ☆132Updated 7 months ago