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@steinmanngroup

Steinmann Group

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  1. pepytools pepytools Public

    Python 4 1

  2. smi2sdf smi2sdf Public

    Conversion of SMILES to SDF files through RDKit

    Python 4 5

  3. spectre spectre Public

    SPECTRE is a tool to compute optical properties of molecules in any homo- or heterogenous environment.

    Python 3 1

  4. energy_conversion_table energy_conversion_table Public

    Table for quick energy conversion

    3

  5. RMSD_PP_TS RMSD_PP_TS Public

    Forked from jensengroup/RMSD_PP_TS

    Locate TS based on RMSD-PP method

    Python 3

  6. molecool molecool Public

    molecool: too cool for molecule

    Python 2 1

Repositories

Showing 10 of 11 repositories
  • Umbrella-sampling-in-OpenMM Public
    steinmanngroup/Umbrella-sampling-in-OpenMM’s past year of commit activity
    Python 2 MIT 0 0 0 Updated Feb 12, 2024
  • manifold Public

    A minimalistic python interface for the Postera Manifold API

    steinmanngroup/manifold’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Nov 2, 2023
  • smi2sdf Public

    Conversion of SMILES to SDF files through RDKit

    steinmanngroup/smi2sdf’s past year of commit activity
    Python 4 MIT 5 0 0 Updated Jun 15, 2022
  • energy_conversion_table Public

    Table for quick energy conversion

    steinmanngroup/energy_conversion_table’s past year of commit activity
    3 0 0 0 Updated May 31, 2022
  • steinmanngroup.github.io Public
    steinmanngroup/steinmanngroup.github.io’s past year of commit activity
    SCSS 0 0 0 0 Updated May 26, 2021
  • molecule_one_batch_api Public

    Python interface for the molecule.one chemical synthesis api

    steinmanngroup/molecule_one_batch_api’s past year of commit activity
    Python 2 MIT 1 0 0 Updated Dec 14, 2020
  • RMSD_PP_TS Public Forked from jensengroup/RMSD_PP_TS

    Locate TS based on RMSD-PP method

    steinmanngroup/RMSD_PP_TS’s past year of commit activity
    Python 3 MIT 3 0 0 Updated Jul 8, 2020
  • spectre Public

    SPECTRE is a tool to compute optical properties of molecules in any homo- or heterogenous environment.

    steinmanngroup/spectre’s past year of commit activity
    Python 3 MIT 1 3 0 Updated Jun 15, 2020
  • pepytools Public
    steinmanngroup/pepytools’s past year of commit activity
    Python 4 1 3 0 Updated Oct 24, 2019
  • molecool Public

    molecool: too cool for molecule

    steinmanngroup/molecool’s past year of commit activity
    Python 2 MIT 1 0 0 Updated Oct 9, 2019
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