Laboratoire-de-Chemoinformatique / Reaction_Data_CleaningLinks
Chemical reaction data cleaning
☆31Updated 3 years ago
Alternatives and similar repositories for Reaction_Data_Cleaning
Users that are interested in Reaction_Data_Cleaning are comparing it to the libraries listed below
Sorting:
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Updated 4 years ago
- Platforms to predict reactivity for substitution reactions.☆21Updated 4 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Updated 6 months ago
- Synthetic Bayesian Classification☆49Updated 5 years ago
- ☆35Updated last year
- Tools to train synthesis prediction models☆29Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Open-source tool for synthons-based library design.☆85Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆79Updated 8 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 4 years ago
- GraphRXN☆31Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- ☆23Updated 5 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆36Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆87Updated last month
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- ☆29Updated 2 years ago
- ☆31Updated 2 years ago
- ☆49Updated 5 years ago
- Code Space of SynLlama☆42Updated last month
- Fast Molecular Property Prediction with mordredcommunity☆57Updated last month
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago
- ☆27Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆84Updated 3 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆71Updated 2 weeks ago
- Mordred port in cpp☆54Updated 11 months ago
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44Updated 8 months ago