Python package for the ASKCOS platform for prediction of chemical reactivity
☆25Feb 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☆17Feb 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
- 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.
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆168Nov 1, 2018Updated 7 years ago
- Software package for computer aided synthesis planning☆269Nov 27, 2023Updated 2 years ago
- Predicting Organic Reactivity with LocalTransform☆52Mar 28, 2025Updated last year
- Template-free prediction of organic reaction outcomes☆161Oct 10, 2019Updated 6 years ago
- ☆12Jun 14, 2022Updated 4 years ago
- ☆120Jan 20, 2021Updated 5 years ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆90Jun 17, 2026Updated last month
- ☆23Dec 4, 2024Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆30Oct 18, 2024Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Tools to train synthesis prediction models☆30Feb 11, 2026Updated 5 months ago
- Computer-aided synthesis planning☆56Jul 12, 2026Updated last week
- SMARTS sanitization☆33Mar 2, 2026Updated 4 months ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆25Jun 23, 2022Updated 4 years ago
- ☆70Nov 7, 2023Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆380Feb 13, 2026Updated 5 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆188Sep 18, 2023Updated 2 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Code for training machine learning model for reaction condition prediction☆48Apr 30, 2020Updated 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.
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆19Dec 8, 2020Updated 5 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Jul 17, 2023Updated 3 years ago
- Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…☆18Jun 1, 2024Updated 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)☆22Jul 8, 2026Updated last week
- 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☆41Apr 16, 2025Updated last year
- ☆32Oct 19, 2023Updated 2 years ago
- ROCC: Reinforcement learning for the Optimisation of Co-Cultures☆13Nov 17, 2020Updated 5 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A tool for retrosynthetic planning☆871Apr 13, 2026Updated 3 months ago
- ☆39Nov 27, 2024Updated last year
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆23Oct 16, 2023Updated 2 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆49Mar 2, 2021Updated 5 years ago
- Python wrapper for the IBM RXN for Chemistry API☆253Dec 10, 2025Updated 7 months ago
- PyTorch code accompanying the paper "Self-Improved Retrosynthetic Planning" (ICML 2021).☆25Jun 10, 2021Updated 5 years ago
- This repository contains setup instructions and the notebooks for the AI in drug discovery workshops☆24Mar 1, 2023Updated 3 years ago