Action sequence prediction for arbitrary chemical equations
☆26Mar 29, 2021Updated 5 years ago
Alternatives and similar repositories for smiles2actions
Users that are interested in smiles2actions are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
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
- ☆69May 11, 2022Updated 3 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆207Aug 12, 2021Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 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.
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Jan 17, 2022Updated 4 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆81Jun 1, 2025Updated 10 months 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
- 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
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- ☆11Aug 29, 2022Updated 3 years ago
- Create molecular hashes☆27Jul 18, 2019Updated 6 years ago
- ☆23Nov 10, 2020Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- RXN for biochemical reactions☆74Oct 18, 2022Updated 3 years ago
- Energy-based modeling of chemical reactions☆34Dec 15, 2022Updated 3 years ago
- ☆23May 8, 2019Updated 6 years ago
- Python wrapper for the IBM RXN for Chemistry API☆240Dec 10, 2025Updated 4 months ago
- A python module for generating interactive views of chemical spaces.☆76Feb 19, 2023Updated 3 years ago
- ☆15Jun 18, 2024Updated last year
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Python package to atom map, correct and suggest enzymatic reactions☆44Apr 11, 2024Updated 2 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- Codebase for controlling and managing the Acceleration Consortium (AC) Training Lab.☆17Apr 8, 2026Updated last week
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆92Feb 9, 2026Updated 2 months ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Dec 8, 2022Updated 3 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆21Sep 20, 2021Updated 4 years ago
- Accelerating Bayesian reaction optimization with limited data☆12Aug 5, 2023Updated 2 years ago
- Wikipedia chemical structure explorer☆59Updated this week
- 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.
- Utilities for interacting with PubChem☆18Feb 11, 2015Updated 11 years ago
- A geometric deep learning method for refining and assessing protein complex structures.☆16Oct 22, 2022Updated 3 years ago
- ☆22Jan 25, 2023Updated 3 years ago
- ☆31Nov 15, 2022Updated 3 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Jan 17, 2026Updated 3 months ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- Associated Repository for "Translation between Molecules and Natural Language"☆192Sep 15, 2023Updated 2 years ago