☆13Jul 17, 2025Updated last year
Alternatives and similar repositories for MFI
Users that are interested in MFI are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Deep Boosted Molecular Dynamics☆13Aug 27, 2024Updated last year
- ☆18Jan 15, 2026Updated 6 months ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated 2 years ago
- Some scripts that I keep using over and over.☆21Jul 5, 2025Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- Generate customized voxel representations of protein-ligand complexes using GPU.☆11Sep 8, 2025Updated 10 months ago
- Notebooks for NYU Statistical Mechanics☆20Jul 6, 2023Updated 3 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Jun 28, 2026Updated 3 weeks ago
- Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package f…☆22Feb 2, 2026Updated 5 months ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆20Sep 2, 2022Updated 3 years ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆36Aug 20, 2025Updated 11 months ago
- UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine lear…☆27Apr 9, 2026Updated 3 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆10May 2, 2025Updated last year
- Combines FRESEAN mode analysis of a protein (based on a CG representation) with enhanced sampling using metadynamics☆16May 7, 2026Updated 2 months ago
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated 3 months ago
- A semi-automated force field converter for GROMACS. Enables users to easily convert a system between two all-atom force fields. Requires …☆17Sep 23, 2025Updated 10 months ago
- ☆21Updated this week
- An Introductory Fortran course delivered by the Imperial College London Early Career Researcher Institute.☆17May 29, 2026Updated last month
- Main repository for METAGUI3☆22Jun 19, 2021Updated 5 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆144Updated this week
- Generate PEG topology for GROMACS and LAMMPS☆26Aug 19, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Repository for Q and Q-FEP modules☆26Updated this week
- Metrics to evaluate distributional coverage of generative models of protein structures.☆21Aug 13, 2025Updated 11 months ago
- ☆51Jun 17, 2026Updated last month
- Poltype 2: Automated Parameterization for AMOEBA☆51Jun 3, 2026Updated last month
- Experimental Research Computing documentation generation using mkdocs☆41Updated this week
- Structure-based fragment identification in latent space☆31Mar 4, 2026Updated 4 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- ☆15Jun 26, 2018Updated 8 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Implementation of Particle Guidance: non-I.I.D. Diverse Sampling with Diffusion Models☆78Oct 23, 2023Updated 2 years ago
- ☆13Jul 18, 2025Updated last year
- An open-source platform for developing protein models beyond AlphaFold.☆11Jul 15, 2025Updated last year
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆23Jun 6, 2024Updated 2 years ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆60Updated this week
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆59May 3, 2024Updated 2 years ago
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆21Mar 30, 2025Updated last year