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@steinmanngroup Steinmann Group

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    11 repositories

    • steinmanngroup.github.io

      Public
      SCSS
      •0•1•0•0•Updated Mar 27, 2026Mar 27, 2026

    • Umbrella-sampling-in-OpenMM

      Public archive
      Python
      •
      MIT License
      •0•4•0•0•Updated Feb 12, 2024Feb 12, 2024

    • manifold

      Public
      A minimalistic python interface for the Postera Manifold API
      Python
      •
      MIT License
      •0•1•0•0•Updated Nov 2, 2023Nov 2, 2023

    • smi2sdf

      Public
      Conversion of SMILES to SDF files through RDKit
      Python
      •
      MIT License
      •6•4•0•0•Updated Jun 15, 2022Jun 15, 2022

    • energy_conversion_table

      Public
      Table for quick energy conversion
      0•2•0•0•Updated May 31, 2022May 31, 2022

    • molecule_one_batch_api

      Public
      Python interface for the molecule.one chemical synthesis api
      Python
      •
      MIT License
      •1•2•0•0•Updated Dec 14, 2020Dec 14, 2020

    • RMSD_PP_TS

      Public
      Locate TS based on RMSD-PP method
      Python
      •
      MIT License
      •3•3•0•0•Updated Jul 8, 2020Jul 8, 2020

    • spectre

      Public
      SPECTRE is a tool to compute optical properties of molecules in any homo- or heterogenous environment.
      Python
      •
      MIT License
      •1•3•3•0•Updated Jun 15, 2020Jun 15, 2020

    • pepytools

      Public
      Python
      •
      Other
      •1•4•3•0•Updated Oct 24, 2019Oct 24, 2019

    • molecool

      Public
      molecool: too cool for molecule
      Python
      •
      MIT License
      •1•2•0•0•Updated Oct 9, 2019Oct 9, 2019

    • peaslightning

      Public
      Trimmed version of the polarizable embedding assistant script
      MIT License
      •0•0•0•0•Updated Sep 7, 2017Sep 7, 2017
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