.. aitomic documentation master file, created by sphinx-quickstart on Thu Oct 19 15:55:32 2023. You can adapt this file completely to your liking, but it should at least contain the root `toctree` directive. Welcome to aitomic's documentation! =================================== .. toctree:: :hidden: :maxdepth: 2 :caption: Contents: NOMAD NMR <_autosummary/aitomic.nomad_nmr> Modules GitHub: https://github.com/aichemy-hub/aitomic ``aitomic`` is a Python library developed by the `AIchemy Hub `_ for making AI in chemistry simple. As a chemical researcher, you likely do not want to spend your time thinking about how to organize your data or collect it from various sources. Most likely, you want to write simple function call and get access to all your data in a data frame. Well, thats what ``aitomic`` does for you. Currently, the library provides tools for accessing your NMR data stored in a `NOMAD NMR `_ server. For example: .. code-block:: python from aitomic import bruker, nomad_nmr client = nomad_nmr.Client.login( "http://demo.nomad-nmr.uk", username="demo", password="dem0User", ) experiments = client.auto_experiments() peak_df = bruker.nmr_peaks_df_1d(experiments.download()) peak_df = nomad_nmr.add_metadata(client, peak_df) :: ┌─────────────────────────────────┬──────────┬──────────────┬────────────────────────────────┬───┬──────────────┬──────────┬──────────────────────────┬─────────────┐ │ spectrum ┆ ppm ┆ integral ┆ auto_experiment_id ┆ … ┆ submitted_at ┆ username ┆ group_id_right ┆ group_name │ │ --- ┆ --- ┆ --- ┆ --- ┆ ┆ --- ┆ --- ┆ --- ┆ --- │ │ str ┆ f64 ┆ f64 ┆ str ┆ ┆ null ┆ str ┆ str ┆ str │ ╞═════════════════════════════════╪══════════╪══════════════╪════════════════════════════════╪═══╪══════════════╪══════════╪══════════════════════════╪═════════════╡ │ 2410081201-0-1-lukasturcani/10… ┆ 8.344768 ┆ 20680.796875 ┆ 2410081201-0-1-lukasturcani-10 ┆ … ┆ null ┆ test3 ┆ 672fdae0eb3b1c3c17062fee ┆ test-admins │ │ 2410081201-0-1-lukasturcani/10… ┆ 8.339878 ┆ 31792.195312 ┆ 2410081201-0-1-lukasturcani-10 ┆ … ┆ null ┆ test3 ┆ 672fdae0eb3b1c3c17062fee ┆ test-admins │ │ 2410081201-0-1-lukasturcani/10… ┆ 8.338044 ┆ 20503.757812 ┆ 2410081201-0-1-lukasturcani-10 ┆ … ┆ null ┆ test3 ┆ 672fdae0eb3b1c3c17062fee ┆ test-admins │ │ 2410081201-0-1-lukasturcani/10… ┆ 8.336821 ┆ 10042.96875 ┆ 2410081201-0-1-lukasturcani-10 ┆ … ┆ null ┆ test3 ┆ 672fdae0eb3b1c3c17062fee ┆ test-admins │ │ 2410081201-0-1-lukasturcani/10… ┆ 8.323985 ┆ 10558.703125 ┆ 2410081201-0-1-lukasturcani-10 ┆ … ┆ null ┆ test3 ┆ 672fdae0eb3b1c3c17062fee ┆ test-admins │ │ … ┆ … ┆ … ┆ … ┆ … ┆ … ┆ … ┆ … ┆ … │ │ 2410161546-0-1-admin/10/pdata/… ┆ 1.398485 ┆ 10062.0 ┆ 2410161546-0-1-admin-10 ┆ … ┆ null ┆ test1 ┆ 672fdae0eb3b1c3c17062fed ┆ group-1 │ │ 2410161546-0-1-admin/10/pdata/… ┆ 1.238337 ┆ 4.8948e7 ┆ 2410161546-0-1-admin-10 ┆ … ┆ null ┆ test1 ┆ 672fdae0eb3b1c3c17062fed ┆ group-1 │ │ 2410161546-0-1-admin/10/pdata/… ┆ 1.051905 ┆ 31991.0 ┆ 2410161546-0-1-admin-10 ┆ … ┆ null ┆ test1 ┆ 672fdae0eb3b1c3c17062fed ┆ group-1 │ │ 2410161546-0-1-admin/10/pdata/… ┆ 1.048848 ┆ 41602.6875 ┆ 2410161546-0-1-admin-10 ┆ … ┆ null ┆ test1 ┆ 672fdae0eb3b1c3c17062fed ┆ group-1 │ │ 2410161546-0-1-admin/10/pdata/… ┆ 0.858137 ┆ 146085.9375 ┆ 2410161546-0-1-admin-10 ┆ … ┆ null ┆ test1 ┆ 672fdae0eb3b1c3c17062fed ┆ group-1 │ └─────────────────────────────────┴──────────┴──────────────┴────────────────────────────────┴───┴──────────────┴──────────┴──────────────────────────┴─────────────┘ Installation ------------ You can install ``aitomic`` via pip: .. code-block:: bash $ pip install aitomic Indices and tables ================== * :ref:`genindex` * :ref:`modindex` * :ref:`search`