Predicting Organic Reactivity with LocalTransform
☆51Mar 28, 2025Updated 11 months ago
Alternatives and similar repositories for LocalTransform
Users that are interested in LocalTransform are comparing it to the libraries listed below
Sorting:
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Sep 10, 2025Updated 5 months ago
- ☆65Nov 7, 2023Updated 2 years ago
- Contains results and data from Augmented Transformer article☆39Jul 31, 2020Updated 5 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
- Modern Hopfield Network (MHN) for template relevance prediction☆48Sep 4, 2023Updated 2 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- ☆23Nov 10, 2020Updated 5 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆13Oct 21, 2024Updated last year
- ☆32Jul 19, 2024Updated last year
- Retrosynthesis prediction for organic molecules with LocalRetro☆109Jan 27, 2026Updated last month
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆90Feb 9, 2026Updated 3 weeks ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆134Dec 10, 2022Updated 3 years ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Jul 23, 2025Updated 7 months ago
- rNets: A standalone package to visualize reaction networks☆16Oct 18, 2024Updated last year
- ☆18Jul 29, 2024Updated last year
- SMARTS sanitization☆32May 30, 2025Updated 9 months ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆160Nov 1, 2018Updated 7 years ago
- ☆35Feb 17, 2022Updated 4 years ago
- CGRs, molecules and reactions manipulation☆51Oct 31, 2022Updated 3 years ago
- A Sequence Generation Model for Reaction Diagram Parsing☆102Sep 18, 2023Updated 2 years ago
- Package for Retrosynthetic Planning☆186Jan 30, 2026Updated last month
- ☆413Apr 18, 2022Updated 3 years ago
- ☆21Jan 25, 2023Updated 3 years ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Template-free prediction of organic reaction outcomes☆161Oct 10, 2019Updated 6 years ago
- Python package for the ASKCOS platform for prediction of chemical reactivity☆22Feb 24, 2022Updated 4 years ago
- Deep Molecular Dreaming☆26May 25, 2024Updated last year
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Jun 4, 2025Updated 8 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- ☆12Oct 9, 2025Updated 4 months ago
- ☆10Dec 17, 2020Updated 5 years ago
- Precise reaction atom-to-atom mapping with LocalMapper☆47Jan 27, 2026Updated last month
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆355Feb 13, 2026Updated 2 weeks ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆124Jul 14, 2025Updated 7 months ago
- ☆23Aug 24, 2023Updated 2 years ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆45Feb 13, 2026Updated 2 weeks ago
- Extraction of action sequences from experimental procedures☆43Oct 13, 2023Updated 2 years ago
- Action sequence prediction for arbitrary chemical equations☆26Mar 29, 2021Updated 4 years ago