Python package for the ASKCOS platform for prediction of chemical reactivity
☆23Feb 24, 2022Updated 4 years ago
Alternatives and similar repositories for askcos-core
Users that are interested in askcos-core are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Data and model repository for the ASKCOS application☆16Feb 24, 2022Updated 4 years ago
- Hierarchical template correction for chemical reactions☆22Aug 9, 2024Updated last year
- ☆18Apr 30, 2021Updated 5 years ago
- ☆23Nov 10, 2020Updated 5 years ago
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 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.
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆163Nov 1, 2018Updated 7 years ago
- Software package for computer aided synthesis planning☆260Nov 27, 2023Updated 2 years ago
- Predicting Organic Reactivity with LocalTransform☆52Mar 28, 2025Updated last year
- Template-free prediction of organic reaction outcomes☆160Oct 10, 2019Updated 6 years ago
- ☆115Jan 20, 2021Updated 5 years ago
- ☆23Dec 4, 2024Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆82Apr 7, 2026Updated 3 weeks ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆30Oct 18, 2024Updated last year
- SMARTS sanitization☆32Mar 2, 2026Updated last month
- 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.
- ☆12Jun 14, 2022Updated 3 years ago
- Tools to train synthesis prediction models☆30Feb 11, 2026Updated 2 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆365Feb 13, 2026Updated 2 months ago
- ☆69Nov 7, 2023Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆24Jun 23, 2022Updated 3 years ago
- Code for training machine learning model for reaction condition prediction☆47Apr 30, 2020Updated 6 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Jul 17, 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. Zero configuration with optimized deployments.
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆19Dec 8, 2020Updated 5 years ago
- Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…☆18Jun 1, 2024Updated last year
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆26Sep 15, 2022Updated 3 years ago
- Molecular Out-Of-Distribution☆39Apr 16, 2025Updated last year
- ☆32Oct 19, 2023Updated 2 years ago
- Python package for working with nucleic acid structural designs.☆16Apr 24, 2018Updated 8 years ago
- A Django-powered website for Reaction Mechanism Generator (RMG)☆22Mar 30, 2026Updated last month
- A tool for retrosynthetic planning☆822Apr 13, 2026Updated 2 weeks ago
- Python wrapper for the IBM RXN for Chemistry API☆242Dec 10, 2025Updated 4 months 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.
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆23Oct 16, 2023Updated 2 years ago
- python code for Multi-Coordinate Driving (MCD) method☆15Jul 16, 2024Updated last year
- Mol-Opt: a toolbox for molecular design☆24Apr 15, 2024Updated 2 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 5 years ago
- PyTorch code accompanying the paper "Self-Improved Retrosynthetic Planning" (ICML 2021).☆25Jun 10, 2021Updated 4 years ago
- This repository contains setup instructions and the notebooks for the AI in drug discovery workshops☆22Mar 1, 2023Updated 3 years ago
- ☆37Nov 27, 2024Updated last year