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andre-cloud/README.md

Andrea Pellegrini ๐Ÿงช

Computational Organic Chemist | PhD Student

I bridge the gap between chemistry and software, developing automated tools to streamline conformational workflows and analyze chemical systems. Currently a PhD student in Bologna ๐Ÿ‡ฎ๐Ÿ‡น, with visiting research experience at the Grimme group in Bonn ๐Ÿ‡ฉ๐Ÿ‡ช.

๐Ÿ”ฌ About Me

  • ๐Ÿ”ญ Research Focus: Computational Organic Chemistry, conformer ensembles analysis, and automated transition state modeling.
  • ๐Ÿ’ป Development: Creator of tools like Ensemble Analyzer and Rot8. I enjoy leveraging code to solve complex chemical problems.
  • ๐ŸŒ Academic Journey: PhD Student (Bologna, Italy) | Former Visiting Researcher (Grimme Group, Bonn, Germany).

๐Ÿ› ๏ธ Tech Stack

  • Core Languages: Python, Julia, JavaScript, HTML5
  • Scientific Computing: NumPy, Pandas, SciPy
  • Data & Deployment: SQLite, Heroku
  • Publishing & Docs: LaTeX

๐ŸŒ Connect with Me

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  1. ensemble_analyzer ensemble_analyzer Public

    Ensemble Analyzer (EnAn) is a Python framework dedicated to automated processing, reduction and analysis of conformer ensembles โ€” streamlining conformational workflows in computational chemistry.

    Python 7 2