MCompChem / fep-benchmarkLinks
Benchmark set for relative free energy calculations.
☆110Updated last year
Alternatives and similar repositories for fep-benchmark
Users that are interested in fep-benchmark are comparing it to the libraries listed below
Sorting:
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆78Updated 2 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆153Updated 3 weeks ago
- binding free energy estimator 2☆123Updated 2 months ago
- The public versio☆61Updated 2 years ago
- The Chemical Data Processing Toolkit☆97Updated this week
- Thompson Sampling☆71Updated 3 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆174Updated 2 months ago
- ☆76Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆127Updated 3 weeks ago
- A script to run structural alerts using the RDKit and ChEMBL☆145Updated 2 years ago
- ☆67Updated 2 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated 3 weeks ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆37Updated last month
- LillyMol Public Code☆108Updated 11 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆69Updated 6 months ago
- BitBIRCH clustering algorithm☆89Updated 2 months ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆66Updated last year
- 📐 Symmetry-corrected RMSD in Python☆100Updated 2 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 3 years ago
- ☆90Updated last year
- The official repository of Uni-pKa☆65Updated 4 months ago
- ☆82Updated 11 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Simple protein-ligand complex simulation with OpenMM☆86Updated last year
- Open-source tool for synthons-based library design.☆81Updated 6 months ago
- A tool for setting up free energy simulations.☆35Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆60Updated 3 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆190Updated last year
- ☆52Updated 4 months ago
- ☆56Updated 2 years ago