rsc-ontologies / rxnoLinks
Name Reaction Ontology
☆43Updated 2 years ago
Alternatives and similar repositories for rxno
Users that are interested in rxno are comparing it to the libraries listed below
Sorting:
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆70Updated 3 months ago
- Create molecular hashes☆27Updated 6 years ago
- ☆21Updated 4 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆62Updated last year
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 11 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆40Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆30Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆78Updated 2 months ago
- Tools to train synthesis prediction models☆27Updated last year
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- blogpost notebooks☆20Updated 5 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆18Updated 4 years ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Python library and command-line tool for extracting compounds from scientific literature. Written in Python.☆47Updated 5 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- pythonic interface to virtual screening software☆89Updated 2 weeks ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Action sequence prediction for arbitrary chemical equations☆26Updated 4 years ago