☆28Jun 2, 2026Updated 4 months ago
Alternatives and similar repositories for openfe_skill
Users that are interested in openfe_skill are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Local-first molecular modeling, WebGPU simulation, and conformer exploration in the browser☆28Sep 25, 2026Updated 3 weeks ago
- PEACE: Protomer Enumerator & Automatic Calculator for Energies☆13Oct 16, 2026Updated last week
- ARCHIVED legacy compatibility bridge. Active development continues at SergeiNikolenko/Burette.☆21Sep 11, 2026Updated last month
- Repository for the 2024 OpenFE industry benchmark efforts☆48Aug 26, 2026Updated last month
- New implementation of `Topology.from_pdb`☆12Oct 5, 2026Updated 2 weeks ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆20Oct 13, 2026Updated last week
- Optimize classical force field parameters against reference data☆12Oct 13, 2026Updated last week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Oct 5, 2026Updated 2 weeks ago
- ☆35Updated this week
- A Model Context Protocol (MCP) server that exposes PyMOL as a typed tool surface to your agent (Claude Code/Desktop, Codex, or any MCP-co…☆105Oct 5, 2026Updated 2 weeks ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- ☆25May 8, 2026Updated 5 months ago
- A python package for performing GROMACS simulation ensembles☆22Jul 12, 2026Updated 3 months ago
- OpenFF NAGL☆22Sep 24, 2026Updated 3 weeks ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 8 months ago
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 years ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- core data models of the Open Free Energy ecosystem☆45Updated this week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆66Dec 17, 2025Updated 10 months ago
- Ligand-Protein Interaction Mapping☆96Aug 6, 2026Updated 2 months ago
- Weighted Ensemble Data Analysis and Plotting☆27Jul 17, 2026Updated 3 months ago
- A Unified 3D Generative Model for Synthesizable Structure-Based Drug Design.☆98Oct 10, 2026Updated last week
- 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.
- Preprocessing file generator (v1) and hosted Boltz-2 API builder/submitter (v2.0): binary, ternary, or N-body protein-ligand-DNA-RNA bind…☆12Jun 20, 2026Updated 4 months ago
- ☆32Updated this week
- PharmacoForge: Generates pharmacophores conditioned on a protein pocket using a diffusion model☆17Jan 6, 2026Updated 9 months ago
- Cloud-based Drug Binding Structure Prediction☆52Aug 27, 2026Updated last month
- ☆96Oct 10, 2026Updated last week
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Sep 21, 2026Updated last month
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆170May 9, 2026Updated 5 months ago
- Amber MD agent tooling and MCP servers☆19Jun 16, 2026Updated 4 months 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.
- The public versio☆114Jun 26, 2023Updated 3 years ago
- ☆161Sep 24, 2026Updated 3 weeks ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson.☆19Jun 26, 2026Updated 3 months ago
- ☆10Apr 24, 2025Updated last year
- Simulating protein interactions with organometallic ligands using Universal Model of Atoms (UMA)☆15Apr 13, 2026Updated 6 months ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆45Jul 17, 2025Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆37Sep 1, 2026Updated last month