Data and model repository for the ASKCOS application
☆16Feb 24, 2022Updated 4 years ago
Alternatives and similar repositories for askcos-data
Users that are interested in askcos-data are comparing it to the libraries listed below
Sorting:
- Python package for the ASKCOS platform for prediction of chemical reactivity☆22Feb 24, 2022Updated 4 years ago
- Software package for computer aided synthesis planning☆250Nov 27, 2023Updated 2 years ago
- ☆12Jul 28, 2022Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Oct 18, 2024Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆90Feb 9, 2026Updated 2 weeks ago
- Neural Message Passing for NMR Chemical Shift Prediction☆11Aug 10, 2022Updated 3 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 3 years ago
- ☆16Sep 30, 2024Updated last year
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Apr 19, 2021Updated 4 years ago
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- Extracts data from tables with complicated structures.☆16Mar 14, 2025Updated 11 months ago
- A Django-powered website for Reaction Mechanism Generator (RMG)☆22Nov 12, 2025Updated 3 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆157Feb 17, 2026Updated last week
- ☆18Jan 11, 2024Updated 2 years ago
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Jul 23, 2025Updated 7 months ago
- ☆23Dec 4, 2024Updated last year
- SMARTS: 'regular expressions' for chemical structures☆21Jun 21, 2018Updated 7 years ago
- Code for training machine learning model for reaction condition prediction☆47Apr 30, 2020Updated 5 years ago
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- Molecule Validation and Standardization☆182Apr 16, 2020Updated 5 years ago
- Mol-Opt: a toolbox for molecular design☆24Apr 15, 2024Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆276Jan 25, 2026Updated last month
- Triplet Graph Transformer☆50Sep 17, 2025Updated 5 months ago
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 5 months ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆29Apr 9, 2025Updated 10 months ago
- Deep Molecular Dreaming☆26May 25, 2024Updated last year
- ☆23Nov 10, 2020Updated 5 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Mar 10, 2025Updated 11 months ago
- The official code for PDVN: Retrosynthetic Planning with Dual Value Networks (ICML 2023)☆31Apr 21, 2024Updated last year
- Downloads USPTO patents and finds molecules related to keyword queries☆69Dec 8, 2023Updated 2 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- Text mining of chemical reactions☆113Nov 10, 2024Updated last year
- Converts clipboard content to smiles and much more☆65Jun 6, 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
- Examples of applications of pymbar to various problems in simulation and experiment☆23Jan 16, 2015Updated 11 years ago