EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks
☆27Mar 30, 2026Updated last week
Alternatives and similar repositories for EdgeSHAPer
Users that are interested in EdgeSHAPer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This repository contains the code for the work on protein-ligand interaction with GNNs and XAI☆36Jan 3, 2024Updated 2 years ago
- A package to draw custom heatmaps on molecular depictions of RDKit☆13Mar 31, 2022Updated 4 years ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Aug 5, 2025Updated 8 months ago
- ☆12Jul 5, 2024Updated last year
- ☆27Jul 3, 2024Updated last year
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- PoseX: A Molecular Docking Benchmark☆72Mar 23, 2026Updated 2 weeks ago
- ☆39Feb 5, 2024Updated 2 years ago
- Analysis and design of protein-protein or protein-peptide interactions based on atlas database.☆15Sep 27, 2022Updated 3 years ago
- ☆14Jun 4, 2021Updated 4 years ago
- a deep learning architecture for RNA-ligand binding sites prediction☆18Jan 21, 2024Updated 2 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated last year
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Official repository for the paper "Peptide design through binding interface mimicry with PepMimic" accepted by Nature Biomedical Engineer…☆30Oct 20, 2025Updated 5 months ago
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- ☆34Jul 3, 2024Updated last year
- ☆12Jun 14, 2025Updated 9 months ago
- ☆11Sep 2, 2024Updated last year
- A fast sampling and analysis tool for biomolecules☆16Updated this week
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 4 years ago
- Web application for protein-ligand binding sites analysis and visualization☆16Jan 9, 2023Updated 3 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆19Nov 28, 2023Updated 2 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Apr 20, 2020Updated 5 years ago
- 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.
- model builder for molecular dynamics simulations☆16Feb 16, 2023Updated 3 years ago
- ☆12Jul 31, 2020Updated 5 years ago
- GCN implementation for RNA-small molecule binding prediction. (https://academic.oup.com/nar/article/48/14/7690/5870337)☆16Nov 28, 2023Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆27Oct 16, 2023Updated 2 years ago
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆13Feb 11, 2026Updated 2 months ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 10 months ago
- ☆25Mar 15, 2024Updated 2 years ago
- ☆39Jun 10, 2023Updated 2 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆42Jan 1, 2024Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Python Modeling Interface☆14Mar 31, 2026Updated last week
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆73Feb 9, 2026Updated 2 months ago
- ⚗️ An all-in-one solution for chemical property retrieval from PubChem.☆29Dec 19, 2025Updated 3 months ago
- ☆15Dec 4, 2023Updated 2 years ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆31Dec 18, 2025Updated 3 months ago