MCompChem / fep-benchmarkLinks
Benchmark set for relative free energy calculations.
☆118Updated 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☆82Updated 2 years ago
- The public versio☆78Updated 2 years ago
- binding free energy estimator 2☆136Updated this week
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆166Updated 5 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆136Updated 2 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated last month
- The official repository of Uni-pKa☆91Updated 9 months ago
- Thompson Sampling☆78Updated 8 months ago
- ☆77Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆185Updated this week
- 📐 Symmetry-corrected RMSD in Python☆109Updated 3 weeks ago
- ☆69Updated 2 years ago
- BitBIRCH clustering algorithm☆115Updated 2 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆154Updated 2 years ago
- The Chemical Data Processing Toolkit☆107Updated this week
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆70Updated 2 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆91Updated 6 months ago
- ☆92Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆201Updated 2 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆42Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆79Updated last year
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆95Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆73Updated this week
- ☆67Updated 3 months ago
- Open-source tool for synthons-based library design.☆85Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆76Updated 2 months ago
- ☆99Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆46Updated 4 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago