mrodobbe / Rxn-INSIGHTLinks
Analyzing chemical databases and predicting reaction conditions with cheminformatics
☆38Updated last month
Alternatives and similar repositories for Rxn-INSIGHT
Users that are interested in Rxn-INSIGHT are comparing it to the libraries listed below
Sorting:
- Converts clipboard content to smiles and much more☆61Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆59Updated 6 months ago
- ☆52Updated 2 weeks ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 8 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆77Updated this week
- SMARTS sanitization☆27Updated last month
- Mordred port in cpp☆50Updated 4 months ago
- Machine Learning model for molecular micro-pKa prediction☆42Updated 9 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 3 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated last month
- The official repository of Uni-pKa☆63Updated 3 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated last week
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 9 months ago
- ☆29Updated last year
- ☆31Updated last year
- Library for processing molecules and reactions in python way☆44Updated last month
- Chemical reaction data cleaning☆30Updated 3 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated 2 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Tools to train synthesis prediction models☆25Updated last year
- CGRs, molecules and reactions manipulation☆47Updated 2 years ago
- Synthesis generative model☆46Updated 2 months ago
- ☆81Updated 10 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 4 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆22Updated last week
- A fragment-based molecular assembly toolkit☆37Updated last month
- BitBIRCH clustering algorithm☆89Updated last month
- Building-block and reaction-aware SAScore☆14Updated 4 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 7 months ago