OpenFreeEnergy / openfeLinks
The Open Free Energy toolkit
☆244Updated this week
Alternatives and similar repositories for openfe
Users that are interested in openfe are comparing it to the libraries listed below
Sorting:
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆214Updated last year
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆219Updated last week
- Auto3D generates low-energy conformers from SMILES/SDF☆187Updated last week
- An interoperable Python framework for biomolecular simulation.☆143Updated last week
- Benchmark set for relative free energy calculations.☆118Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆167Updated 5 months ago
- Scoring of shape and ESP similarity with RDKit☆232Updated 5 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆136Updated 2 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆155Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆203Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆203Updated 2 years ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆151Updated last week
- active learning for accelerated high-throughput virtual screening☆199Updated last year
- CReM: chemically reasonable mutations framework☆261Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆261Updated 7 months ago
- BitBIRCH clustering algorithm☆116Updated 3 months ago
- The Chemical Data Processing Toolkit☆109Updated this week
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆179Updated 4 months ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆148Updated 11 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆222Updated last week
- Simple package for fast molecular similarity searches☆161Updated 2 weeks ago
- binding free energy estimator 2☆137Updated last week
- Some useful RDKit functions☆214Updated 2 weeks ago
- ☆92Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆272Updated this week
- Force fields produced by the Open Force Field Initiative☆175Updated 2 weeks ago
- A python toolkit for analysing membrane protein-lipid interactions.☆69Updated 3 months ago
- ☆100Updated last year
- Thompson Sampling☆78Updated 8 months ago