mdciao.examples.fetch_example_data¶
-
mdciao.examples.
fetch_example_data
(alias_or_url='b2ar@Gs', unzip=True)¶ Download the example data as zipfile and unzip it to the working directory.
- This data is used in the notebooks:
which can all be run locally issuing, from the CLI:
>>> mdc_notebooks.py
or from the API:
>>> mdciao.examples.notebooks()
Note
New filenames for the downloaded file, and the resulting folder will be generated to avoid overwriting. No files will be overwritten when extracting.
- Parameters
alias_or_url (str) –
The url or the alias to download example data. Currently, these are the available aliases and their urls
Beta 2 adrenergic receptor in complex with Gs-protein. Provided kindly by H. Batebi (1 traj, ca. 10 MB, 280 frames, dt = 10 ps)
Epidermal Growth Factor Receptor (EGFR) in complex with four inhibitors. The inhibitors and their PDB IDs are P31@3POZ, W321@3W32, EUX1@6LUB and 7VH1@7VRE. The data has been generated using TeachOpenCADD . (4 trajs, ca 10 MB each, ca 500 frames each, dt = 1ns)
SARS-CoV-2 spike protein receptor binding domain (RBD) bound to human angiotensin converting enzyme-related carboypeptidase (ACE2). The files already contain processed trajectory data, in the form of mdciao.contacts.ContactGroup-objects stored as npy files. Original data generated at the Chodera Lab by Ivy Zhang, made available via molSSI. (1 npy file with interfaces for 4 setups and one sample trajectory file, ca 35 MB)
unzip (bool, default is True) – Try unzipping the file after downloading
- Returns
downed_fold_full – The full path to the downloaded data
- Return type
str