☆26Jun 2, 2026Updated last month
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:
- ☆33Updated this week
- ☆24May 8, 2026Updated 2 months ago
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆35Apr 10, 2026Updated 3 months ago
- Optimize classical force field parameters against reference data☆12Updated this week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- ☆15Mar 31, 2026Updated 3 months ago
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 5 months ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encode…☆105Jan 11, 2026Updated 6 months ago
- Simulating protein interactions with organometallic ligands using Universal Model of Atoms (UMA)☆15Apr 13, 2026Updated 3 months ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆43Jul 17, 2025Updated 11 months ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 4 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Cloud-based Drug Binding Structure Prediction☆48Feb 9, 2026Updated 5 months ago
- Weighted Ensemble Data Analysis and Plotting☆27Dec 11, 2025Updated 7 months ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆17Sep 13, 2025Updated 10 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆41Jun 17, 2026Updated 3 weeks ago
- Repository for the 2024 OpenFE industry benchmark efforts☆44Oct 3, 2025Updated 9 months ago
- ☆50Jun 15, 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 2 weeks ago
- OpenFF NAGL☆23Updated this week
- ☆78Updated this week
- 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.
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆51Mar 23, 2026Updated 3 months ago
- Neural Iterative Selection-Expansion using LigandMPNN/LASErMPNN and Boltz-2x☆59Updated this week
- core data models of the Open Free Energy ecosystem☆43Updated this week
- Web cards/apps describing peptides☆31Apr 26, 2023Updated 3 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 5 months ago
- Automated tools for submitting molecules to QCFractal☆26Jul 7, 2026Updated last week
- ☆13Oct 6, 2024Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆61Jan 10, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A Multi-Task Generative model for Structure-Based Drug Design☆66Jun 30, 2026Updated 2 weeks ago
- mdml: Deep Learning for Molecular Simulations☆55May 17, 2025Updated last year
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated last year
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated 3 months ago
- ☆54Apr 17, 2026Updated 2 months ago
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- The Open Free Energy toolkit☆307Updated this week