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Pinned

  1. atb_api_public atb_api_public Public

    Public Python API client for the ATB API.

    Python 1 1

  2. fragment_capping fragment_capping Public

    Combinatorial, graph-based fragment capping algorithm written in Python.

    Python 2 1

  3. chem_graph_tool chem_graph_tool Public

    Wrapper around graph_tool for interacting with molecular graphs.

    Python 1

  4. chemistry_helpers chemistry_helpers Public

    Various chemistry related helpers.

    Python 1

  5. dihedral_fragments dihedral_fragments Public

    Generalised description of torsion (dihedral) fragments in a molecule, written in Python.

    Python 2

  6. fourier_series_fit fourier_series_fit Public

    Python module for fitting periodic, scalar, 1-D functions with a sum of trigonometric functions (Fourier series)

    Python 1 1