Adriano Rutz's Projects
https://adafede.github.io/
📮 An integrative registry of biological databases, ontologies, and nomenclatures.
Mirror for our work implementing the Böttcher (2016 https://pubs.acs.org/doi/abs/10.1021/acs.jcim.5b00723 ) complexity function via RDKit
Made with Manubot catalog (please add your manuscript!!)
Dagstuhl CXSMILES
ChEMBL database structure pipelines
Creating and using (chemical) compound databases
Create Standalone Installable Shiny Apps
The web server application and directly connected components for a MassBank web server
Python library for processing (tandem) mass spectrometry data and for computing spectral similarities.
Calculation and visualization of molecular networks based on t-SNE algorithm
Encoding MS/MS spectra using formula transformers for inferring molecular properties
Mass Spectrometry Data Backend for Mascot Generic Format (mgf) Files
https://adafede.github.io/my-presentations/
https://adafede.github.io/my-queries/
MZmine 3 source code repository
mzmine_documentation
Open Notebook for Wikidata scripts
Regularised adversarial learning for batch normalization. Copy of original repo https://github.com/dmitrav/normalization
Simple RDKit molecule editor GUI using PySide
Wikidata scholarly profiles
Scalable and self-optimizing processing workflow for untargeted LC-MS
Repository about chemicals, chemical classes, their relations, and wikidata
An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings