Action sequence prediction for arbitrary chemical equations
☆26Mar 29, 2021Updated 4 years ago
Alternatives and similar repositories for smiles2actions
Users that are interested in smiles2actions are comparing it to the libraries listed below
Sorting:
- Extraction of action sequences from experimental procedures☆43Oct 13, 2023Updated 2 years ago
- Reaction SMILES-AA mapping via language modelling☆29Sep 11, 2024Updated last year
- ☆22May 8, 2019Updated 6 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆80Jun 1, 2025Updated 9 months ago
- ☆69May 11, 2022Updated 3 years ago
- ☆23Nov 10, 2020Updated 5 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆203Aug 12, 2021Updated 4 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 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
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- Energy-based modeling of chemical reactions☆34Dec 15, 2022Updated 3 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆17Jun 22, 2022Updated 3 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Jan 17, 2026Updated last month
- An introduction to machine learning for chemical property prediction☆21Dec 28, 2018Updated 7 years ago
- ☆11Aug 29, 2022Updated 3 years ago
- Python wrapper for the IBM RXN for Chemistry API☆238Dec 10, 2025Updated 2 months ago
- RXN for biochemical reactions☆73Oct 18, 2022Updated 3 years ago
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆12May 25, 2020Updated 5 years ago
- Spring 2017 Chemical and Reaction Engineering☆12May 9, 2017Updated 8 years ago
- Accelerating Bayesian reaction optimization with limited data☆11Aug 5, 2023Updated 2 years ago
- Example implementation of Zeebe workflows using pyzeebe.☆12Jun 1, 2021Updated 4 years ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- Perf monitoring CLI tool for Apple Silicon☆10Jan 25, 2023Updated 3 years ago
- Use convolutional neural net to detect segment and classify material phases and vessels in chemistry lab and other setting involving mate…☆28Oct 8, 2021Updated 4 years ago
- A python module for generating interactive views of chemical spaces.☆76Feb 19, 2023Updated 3 years ago
- Create molecular hashes☆27Jul 18, 2019Updated 6 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆90Feb 9, 2026Updated 3 weeks ago
- a method for CPI and DTA prediction☆11Jun 18, 2022Updated 3 years ago
- ☆15Jun 8, 2022Updated 3 years ago
- ☆12Sep 9, 2020Updated 5 years ago
- Transformer-based model for chemical reactions☆93Jan 14, 2026Updated last month
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Aug 28, 2018Updated 7 years ago
- From a chemical reaction image, detect and classify molecules, text and arrows by using the Vision Transformer DETR. Comparisons with we…☆62Mar 7, 2023Updated 3 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆137Aug 5, 2022Updated 3 years ago
- Miscellaneous IPython notebooks about chemical physics and science teaching.☆13Feb 11, 2025Updated last year
- Mechanical Turk on your own machine for chemical literature annotation☆13Feb 17, 2022Updated 4 years ago
- ☆13Apr 12, 2018Updated 7 years ago