rsc-ontologies / rxno
Name Reaction Ontology
☆40Updated 2 years ago
Alternatives and similar repositories for rxno:
Users that are interested in rxno are comparing it to the libraries listed below
- Chemistry-related Python utilities used in the RXN universe☆25Updated 9 months ago
- ☆16Updated last year
- Synthetic Bayesian Classification☆41Updated 4 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆45Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last week
- Create molecular hashes☆27Updated 5 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆71Updated 4 months ago
- An open-source effort towards accessible polymer data☆33Updated 4 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆17Updated 4 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- ☆21Updated 4 years ago
- Enable cheminformatics and quantum chemistry☆73Updated last year
- CGRs, molecules and reactions manipulation☆46Updated 2 years ago
- ☆34Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆45Updated 4 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Quick and dirty protonation☆16Updated 2 years ago
- Action sequence prediction for arbitrary chemical equations☆26Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- ☆13Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆11Updated 2 months ago
- ☆13Updated last year
- Write reproducible code for getting and processing ChEMBL☆75Updated 2 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated 11 months ago
- Platforms to predict reactivity for substitution reactions.☆19Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago