☆19Sep 29, 2021Updated 4 years ago
Alternatives and similar repositories for DeepReac
Users that are interested in DeepReac are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- GraphRXN☆31May 22, 2023Updated 2 years ago
- MGA☆44Jan 15, 2021Updated 5 years ago
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆17Aug 14, 2024Updated last year
- ☆12Nov 15, 2020Updated 5 years ago
- Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)☆14Jun 20, 2018Updated 7 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A deep learning solvation model☆13Aug 24, 2021Updated 4 years ago
- LABODOCK: A Colab-Based Molecular Docking Tools☆51Feb 1, 2025Updated last year
- A deep learning Bayesian framework for attribute driven inverse materials design☆15Mar 4, 2020Updated 6 years ago
- A Generalised workflow for obtaining protein and peptide molecular structures, docking the peptide into the protein and running a molecul…☆15Jan 1, 2025Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆81Jun 1, 2025Updated 10 months ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- source for paper DGNN-DDI☆11Oct 8, 2023Updated 2 years ago
- Scripts to generate and analyze afdb clusters☆11Sep 15, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- ☆16Oct 29, 2025Updated 5 months ago
- rdkit总结与实践☆251Jul 12, 2020Updated 5 years ago
- Implementation of MolSearch paper☆24Sep 9, 2023Updated 2 years ago
- Atomic Charge Calculator III (ACC III) is an application for fast calculation of partial atomic charges.☆16Updated this week
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆47Aug 3, 2021Updated 4 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- ☆57Feb 3, 2022Updated 4 years ago
- Example of using JupyterHub with JupyterLab RTC☆11Dec 17, 2021Updated 4 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years 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.
- Electron-passing neural networks for charge partitioning in quantum chemistry☆10Dec 21, 2022Updated 3 years ago
- Semi-Supervised Regression☆12Jul 19, 2019Updated 6 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 3 years ago
- AlphaFlow Reinforcement Learning☆10Apr 13, 2023Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Sep 1, 2025Updated 7 months ago
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 2 years ago
- Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (…☆10Jun 6, 2023Updated 2 years ago
- This is a deep learning model used to predict molecular energy☆13May 30, 2019Updated 6 years ago
- rspatial website using terra☆13Feb 14, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- [NeurIPS 2025] PRING: Rethinking Protein-Protein Interaction Prediciton from Pairs to Graphs☆19Oct 1, 2025Updated 6 months ago
- A tool to create dependency graphs of ideas (useful for presentation or teaching)☆12Oct 31, 2024Updated last year
- CODE OF 'MR-GNN: Multi-Resolution and Dual Graph Neural Network for Predicting Structured Entity Interactions'☆20Apr 28, 2020Updated 5 years ago
- ☆19Mar 24, 2025Updated last year
- Biobb_amber is a BioBB category for AMBER MD package.☆14Mar 17, 2026Updated 3 weeks ago
- Deep fusion of spatial transcriptomics and histology images for interpretable high-definition embedding mapping☆18Mar 30, 2026Updated last week
- Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis pl…☆39Jan 7, 2026Updated 3 months ago