A Graph Neural Network for molecular property prediction with four levels of Interpretability.
☆40Apr 11, 2026Updated 3 months ago
Alternatives and similar repositories for FragNet
Users that are interested in FragNet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python Scripts for the book: Ab Initio Simulations in Materials Science: Hands-On Introduction to Electronic Structure Modeling with VASP…☆15Jul 31, 2025Updated 11 months ago
- ☆16Dec 14, 2023Updated 2 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆13Oct 2, 2023Updated 2 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Nov 6, 2024Updated last year
- ☆13Jun 7, 2024Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆32May 18, 2026Updated 2 months ago
- Automated Complex Generator☆15Dec 16, 2024Updated last year
- Generator of SMILES string from bigSMILES with extension☆36May 15, 2025Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆19Jan 11, 2022Updated 4 years ago
- ☆14May 15, 2024Updated 2 years ago
- LABind: Identifying Protein Binding Ligand-Aware Sites via Learning Interactions Between Ligand and Protein☆16Aug 21, 2025Updated 11 months ago
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 2025Updated 7 months ago
- ☆33Mar 11, 2023Updated 3 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.
- molecular point group symmetry lib☆20May 25, 2026Updated last month
- Graph Neural Networks for Drug Efficacy Prediction☆12Sep 11, 2022Updated 3 years ago
- ☆13Apr 14, 2022Updated 4 years ago
- Collection of papers for Molecular Representation using AI☆38Feb 21, 2026Updated 5 months ago
- Deep Neural Virtual Screening (DENVIS)☆17Oct 3, 2022Updated 3 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆11Apr 11, 2021Updated 5 years ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Jun 24, 2026Updated 3 weeks ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- 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.
- This is the code of KA-GNN☆98Jul 9, 2026Updated last week
- PharmacoForge: Generates pharmacophores conditioned on a protein pocket using a diffusion model☆16Jan 6, 2026Updated 6 months ago
- ☆19Sep 4, 2025Updated 10 months ago
- deep learning based prediction of structures and functional groups from MS/MS spectra☆13Jan 31, 2025Updated last year
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆65Aug 2, 2025Updated 11 months ago
- This repo contains the codes to run solvation free energy prediction.☆12May 1, 2022Updated 4 years ago
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆15Updated this week
- ☆70Nov 7, 2023Updated 2 years ago
- tools to perform group contribution (GC) identification, given the SMILES of a compound☆22Jul 7, 2026Updated last week
- 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.
- Gauge-including magnetically induced currents.☆33Dec 7, 2023Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆32Jul 11, 2023Updated 3 years ago
- Method for constructing embeddings of GO terms.☆14Nov 25, 2021Updated 4 years ago
- A deep learning framework for predicting chemical synthesis☆27Aug 12, 2024Updated last year
- ☆50Updated this week
- Pocket dynamics analysis tool☆18Apr 24, 2026Updated 2 months ago
- [Nature Communications] The implementation for the paper "An equivariant pretrained transformer for unified 3D molecular representation l…☆15Jun 25, 2026Updated 3 weeks ago