Hi there 👋

I’m (trying to be) a cheminformatics data scientist currently. I have been doing cheminformatic development since 2008 in C/C++ and python.

I’m a Linux/Unix enthusiast and an open-source supporter. My favorite Linux distributions are Gentoo, Debian, Fedora, and my preferred desktop environment is KDE plasma.

To name a few of my open-source contributions:

• CatBoost enabled CatBoost to run multi-task regression with missing values on targets
• DeepMolecularNetwork some command line software to build deep learning models and make predictions using tabular values, images, smiles string and voxel molecular representations
• QStudioMetrics software for doing multivariate statistical analysis (PCA/PLS)
• PyLSS software that implements the LSS theory developed by Dolan and Snyder to run liquid chromatography modeling
• MolecularFramework a C/C++ library/tool to run molecular modeling and cheminformatic QSAR/QSPR modeling
• libscientific a C library that implements the multivariate analysis algorithms and also other numerical algorithms (Python bindings available).
• ChemSpaceTracker a tool to build and visualize chemical spaces using principal component analysis and molecular descriptors
• MsMsSpectralAnalysis a tool to analyze and compare MS/MS fragmentation spectra with databases
• DynMetId a metabolite tool identification that power the web engine Dynasti
• and so on…

Things I’m cooking… live

During my free time, I enjoy staying with my family, playing french horn, rolling with my inline skates, hacking my old computers, and actively supporting the open-source community as I can: Linux, Mindguard, …

Here you can find my scientific papers.

Contacts

📫 e-mail: gmrandazzo AT gmail DOT com