Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation
☆54Apr 22, 2019Updated 7 years ago
Alternatives and similar repositories for 3DGCN
Users that are interested in 3DGCN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Literature of deep learning for graphs in Chemistry and Biology☆205Dec 10, 2020Updated 5 years ago
- The official implementation of the Molecule Attention Transformer.☆254Apr 1, 2020Updated 6 years ago
- A graph-based deep learning framework for life science☆122Aug 3, 2023Updated 3 years ago
- ☆68Jul 28, 2020Updated 6 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆85Mar 24, 2023Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 6 years ago
- ☆63May 2, 2019Updated 7 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 5 years ago
- Network representation learning on drug-target-side effects-indication graphs for side effect prediction☆13Feb 4, 2020Updated 6 years ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆31Dec 30, 2022Updated 3 years ago
- DeepCDA☆15Mar 19, 2020Updated 6 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆103Nov 28, 2020Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Molecular multi-instance machine learning☆61Sep 29, 2025Updated last year
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- Predict whether the protien sequence and the drug SMILES will be interact with each other☆13Apr 25, 2019Updated 7 years ago
- machine learning, molecular descriptor☆122Apr 10, 2023Updated 3 years ago
- ☆10May 6, 2021Updated 5 years ago
- Sample code for Constrained Graph Variational Autoencoders☆241Jun 3, 2023Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆51Sep 3, 2020Updated 6 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22May 19, 2022Updated 4 years ago
- Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations☆24Nov 21, 2019Updated 6 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.
- Automatic prototype based drug generation☆13Feb 13, 2018Updated 8 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆445Jun 28, 2022Updated 4 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆566Dec 1, 2022Updated 3 years ago
- Deep generative models of voxel grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- a method for CPI and DTA prediction☆11Jun 18, 2022Updated 4 years ago
- ☆102Apr 28, 2020Updated 6 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- The code for SAG-DTA: Prediction of Drug–Target Affinity Using Self-Attention Graph Network.☆11Dec 27, 2021Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years 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.
- a toolbox for the manipulation, modelling and analysis of molecular structures☆28Updated this week
- A Python 3 version of the protein descriptor package propy☆49Updated this week
- Protein Interface Prediction using Graph Convolutional Networks☆93Oct 2, 2020Updated 6 years ago
- ☆114Jul 25, 2024Updated 2 years ago
- ☆79Sep 17, 2023Updated 3 years ago
- ☆38Mar 21, 2021Updated 5 years ago
- pythonic interface to virtual screening software☆94Sep 4, 2025Updated last year