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Creativity mode: ON
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Creativity mode: ON
60 followers · 105 following

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Achievement: StarstruckAchievement: Pull Sharkx2Achievement: QuickdrawAchievement: Arctic Code Vault Contributor

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Achievement: StarstruckAchievement: Pull Sharkx2Achievement: QuickdrawAchievement: Arctic Code Vault Contributor

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gmrandazzo/README.md

Hi there 👋

I'm (trying to be) a cheminformatics data scientist working at @Chemify. I have been doing cheminformatic development since 2008, crafting C, C++, Python, and PHP (recently Go and Rust) spells to analyze, visualize, and predict molecular properties/activities, turning data into discoveries.

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
  • PAutoDock is KISS-friendly software that runs large-scale docking projects using Auto Dock and Vina. The software will dock multiple ligands in a multitasking way within the same receptor.
  • 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
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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

LinkedIn

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    Libscientific is a C framework for multivariate and other statistical analysis

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  2. QStudioMetrics QStudioMetrics Public

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