☆25Oct 30, 2020Updated 5 years ago
Alternatives and similar repositories for DiffNet
Users that are interested in DiffNet are comparing it to the libraries listed below
Sorting:
- Model Evaluation Toolkit☆27Apr 17, 2019Updated 6 years ago
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 4 months ago
- ☆44Feb 15, 2022Updated 4 years ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Sep 14, 2021Updated 4 years ago
- ☆25Jan 16, 2024Updated 2 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆200Jul 6, 2023Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Sep 24, 2023Updated 2 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆47Sep 29, 2021Updated 4 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆33Jun 3, 2025Updated 9 months ago
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- ☆13Apr 11, 2019Updated 6 years ago
- A python API for fragalysis (fragalysis.diamond.ac.uk)☆13May 22, 2023Updated 2 years ago
- Benchmark set for relative free energy calculations.☆120May 22, 2024Updated last year
- Target prediction☆13May 8, 2020Updated 5 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46May 3, 2021Updated 4 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆75Jun 12, 2023Updated 2 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆385Mar 13, 2026Updated last week
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Mar 13, 2026Updated last week
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Nov 11, 2021Updated 4 years ago
- ☆28Jan 9, 2024Updated 2 years ago
- Research and documentation on package management☆24Sep 2, 2021Updated 4 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- ML-based molecular representation models using PyTorch☆16Feb 25, 2026Updated 3 weeks ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Mar 5, 2026Updated 2 weeks ago
- ☆46Jan 15, 2026Updated 2 months ago
- Structure-informed machine learning for kinase modeling☆62Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆34Mar 10, 2026Updated last week
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 2 years ago
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Nov 2, 2022Updated 3 years ago
- A library to perform targeted free energy perturbation with normalizing flows.☆10Sep 1, 2025Updated 6 months ago
- Compare molecular structures after energy minimization in various force fields.☆10Aug 22, 2020Updated 5 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆64Mar 9, 2026Updated last week
- Shape-based alignment of molecules using 3D point-based representation☆23Mar 6, 2024Updated 2 years ago
- ☆18Dec 2, 2024Updated last year
- Kinase-focused fragment library☆68Jan 28, 2026Updated last month