aitomic 0.2.1

Make AI in chemistry simple!

Docs:

https://aitomic.readthedocs.io/en/stable/

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:

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     │
└─────────────────────────────────┴──────────┴──────────────┴────────────────────────────────┴───┴──────────────┴──────────┴──────────────────────────┴─────────────┘

For more documentation make sure to check out our docs. There’s lots of examples and it’s easy to get started.

Installation

You can install aitomic via pip:

$ pip install aitomic