GNEprop is a graph neural network-based model to predict antibacterial activity from molecular structures in virtual screening settings.
☆45Apr 8, 2026Updated 2 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:
- ☆35Jun 17, 2026Updated last week
- ☆17Jul 7, 2024Updated last year
- ☆22Apr 7, 2023Updated 3 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- A GFlowNet with a chemical synthesis action space.☆132Jan 31, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆15Dec 4, 2023Updated 2 years ago
- Energy minimization post-processing used in PoseBusters☆14Apr 4, 2025Updated last year
- ☆12Mar 1, 2025Updated last year
- code and source data for de novo design of Kemp elimination paper☆26Sep 18, 2025Updated 9 months ago
- QGFN: Controllable Greediness with Action Values - Code☆11May 17, 2024Updated 2 years ago
- Shiny app for retention time prediction☆11Dec 1, 2025Updated 6 months ago
- 将 Markdown 转换为 Juya AI 日报样式的微信 H5 推送内容，用于自动化的发布 workflow。☆37Nov 8, 2025Updated 7 months ago
- Transformer for End to End Molecule Property Prediction☆11Jun 1, 2022Updated 4 years ago
- Solution for the Pintos project (Operating System course lab), with detailed reports in Chinese.☆11Jan 2, 2020Updated 6 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.
- Subset of AmberTools, with updates and modifications☆19Updated this week
- Conformer multi-instance machine Learning☆60Sep 29, 2025Updated 9 months ago
- ☆31Oct 10, 2025Updated 8 months ago
- ☆18Feb 5, 2024Updated 2 years ago
- Disease Gene Prioritization with Privileged Information and Heteroscedastic Dropout☆11Jan 28, 2021Updated 5 years ago
- ☆11Aug 30, 2021Updated 4 years ago
- KDS software for Kinase Drug Selectivity☆10Jun 22, 2026Updated last week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆31Jun 17, 2026Updated last week
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 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.
- [CVPR 2025] DreamRelation: Bridging Customization and Relation Generation☆19Dec 17, 2025Updated 6 months ago
- 2D portraits of 3D protein structures☆27May 14, 2026Updated last month
- ☆20Jun 21, 2022Updated 4 years ago
- ☆11Oct 28, 2022Updated 3 years ago
- ☆18Feb 13, 2023Updated 3 years ago
- ☆11Sep 2, 2024Updated last year
- easy_sbatch - Batch submitting Slurm jobs with script templates☆16Dec 28, 2021Updated 4 years ago
- Simple tools for working with Hi-C data☆20Dec 19, 2018Updated 7 years ago
- How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.☆30Jun 4, 2018Updated 8 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆18Feb 2, 2026Updated 4 months ago
- Code for "RGFN: Synthesizable Molecular Generation Using GFlowNets" (NeurIPS 2024)☆30Jun 9, 2025Updated last year
- ☆10Jun 24, 2023Updated 3 years ago
- ☆28Mar 17, 2025Updated last year
- An efficient curriculum learning-based strategy for molecular graph learning☆20Sep 22, 2023Updated 2 years ago
- ☆18Dec 5, 2025Updated 6 months ago
- Code for the MSB publication: Exploring amino acid functions and positional subtypes in a deep mutational landscape☆10Jun 11, 2022Updated 4 years ago