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JensKrumsieck/README.md

Chemist | Software Developer

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🚀 Main Projects

Computational workflows, which describe complex, multi-step procedures for automated execution, are essential for ensuring reproducibility, scalability, and efficiency in scientific research. The FAIRagro Scientific Workflow Infrastructure (SciWIn) supports scientists to create, execute, share, and publish these workflows, fostering collaboration and transparency.

Rust GitHub Repo stars GitHub Downloads (all assets, all releases)

Structural Analysis of Porphyrinoids Molecular structures of porphyrinoid macrocycles can be represented by a linear combination of their vibrational normal modes. With PorphyStruct displacement diagrams can be generated and simulated to gain insight into the conformation of the obtained substance.

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  1. PorphyStruct Public

    Structural Analysis of Porphyrinoids & Corrinoids

    C# 9 2

  2. ChemSharp Public

    Library for processing of chemistry related files (aiming at spectroscopy and structural files)

    C# 13 6

  3. fairagro/m4.4_sciwin_client Public

    🦀 SciWIn Client: Reproducible computational Workflows made easy!

    Rust 5