GNEprop is a graph neural network-based model to predict antibacterial activity from molecular structures in virtual screening settings.
☆45Apr 8, 2026Updated 3 months ago
Alternatives and similar repositories for gneprop
Users that are interested in gneprop are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- QGFN: Controllable Greediness with Action Values - Code☆11May 17, 2024Updated 2 years ago
- A toolbox for Alphafold-related workflows☆22Jul 9, 2026Updated last week
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆15Jan 21, 2026Updated 6 months ago
- A GFlowNet with a chemical synthesis action space.☆133Jan 31, 2025Updated last year
- Privacy-preserving machine learning for small molecule data using fully homomorphic encryption.☆13Mar 2, 2026Updated 4 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆88Jan 11, 2025Updated last year
- OligoGym is a python package that streamlines processes involving featurization, training and evaluation of predictive models of oligonuc…☆19Feb 11, 2026Updated 5 months ago
- Code and data for a four-day hands-on course bringing data science and AI/ML tools to infectious disease research.☆10Mar 2, 2026Updated 4 months ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated last year
- A novel molecular representation framework via meta structures☆18Nov 25, 2025Updated 7 months ago
- Machine learning workflows for the OpenADMET project☆55Jul 13, 2026Updated last week
- Software package for spin dynamics☆14Jul 13, 2026Updated last week
- A series of scripts that facilitate the prediction of user-defined protein structural properties using AlphaFold2☆12Aug 28, 2023Updated 2 years ago
- ☆22Apr 7, 2023Updated 3 years ago
- 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.
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Advanced tutorials for WESTPA 2.0☆16Feb 27, 2026Updated 4 months ago
- ☆15Dec 4, 2023Updated 2 years ago
- Lipid identification software for discovery LC-MS/MS☆12Mar 29, 2019Updated 7 years ago
- A tool for 2D protein visualization aimed at improving the comparability of protein structures through standardized 2D visualizations.☆22Mar 13, 2026Updated 4 months ago
- MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…☆30Jun 18, 2026Updated last month
- ☆17Jul 7, 2024Updated 2 years ago
- A bot for automatically completing the KAIST safety course☆11Aug 29, 2023Updated 2 years ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆38Apr 6, 2026Updated 3 months ago
- 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.
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆78Jul 20, 2023Updated 3 years ago
- ☆22Mar 5, 2026Updated 4 months ago
- Download and read data from CVRPLIB: http://vrp.atd-lab.inf.puc-rio.br/index.php/en/☆13Jan 23, 2026Updated 5 months ago
- High-throughput framework for running molecular simulations for METL☆22Sep 18, 2025Updated 10 months ago
- ☆35Jun 2, 2026Updated last month
- External repo for the EFAAR benchmarking paper☆25Mar 24, 2026Updated 3 months ago
- Repository for codes, analyses and visualizations for the CAMI II challenges☆14Sep 4, 2023Updated 2 years ago
- Transformer for End to End Molecule Property Prediction☆11Jun 1, 2022Updated 4 years ago
- ☆35Jun 17, 2026Updated last month
- 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.
- ☆63Jun 30, 2025Updated last year
- ☆12Mar 1, 2025Updated last year
- Prediction of Protein-Small molecule binding affinities☆22Oct 1, 2025Updated 9 months ago
- Molecular dynamics simulations with an LLM agent☆244Jan 9, 2026Updated 6 months ago
- ☆33Aug 27, 2025Updated 10 months ago
- DAQ: Residue-Wise Local Quality Estimation for Protein Models from Cryo-EM Maps☆17Jan 30, 2026Updated 5 months ago
- A primer on statistical mechanics for biochemists☆48Sep 5, 2022Updated 3 years ago