semvec/pypi-packages huggingface dataset:
atb-api 0.0.1
An API for ATB
License: MIT
Requires Python: >=3.7

atb_api
==============================
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This API is a re-write of the [UQ version](https://github.com/ATB-UQ/atb_api_public) in Python 2.7

This is a work in progress. It is for Lily's personal use, so not all features of the old API are supported yet.
Please open an issue on the [Issue tracker](https://github.com/lilyminium/atb_api/issues) if you notice a bug or need a feature.


### Example

You will need a valid ATB token to use this API. Please email the ATB administrators to request a token.

Create an instance by passing an API token, or the filename of one:

```python
    api = ATBApi(api_token="MY_TOKEN")
```

Submit a molecule by passing in a PDB string or filename:

```python
    molid = api.submit_molecule(my_pdb_file.pdb, net_charge=0, molecule_type="heteromolecule")
    assert isinstance(molid, int)
```

Get a molecule with a molecule ID:

```python
    molecule = api.get_molecule(molid=molid)
    print(molecule.atoms)
    print(molecule.bonds[0].code)
```

Download a molecule file with a molecule ID:

```python
    pdb_as_str = api.download_molecule(molid=903922, format="pdb",
                                       resolution="all_atom", optimized=True)
```

### Copyright

Copyright (c) 2022, Lily Wang


#### Acknowledgements
 
Many thanks to the original [ATB API](https://github.com/ATB-UQ/atb_api_public) from Bertrand Caron.

Project based on the 
[Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms) version 1.6.
Flask-MDBootstrap 3.0.5
An extension that includes material design for bootstrap in your project, without any boilerplate code.
License: MIT

# Flask-MDBootstrap


Flask-MDBootstrap packages [MDB](https://mdbootstrap.com/) into an extension that mostly consists
of a blueprint named 'mdbootstrap'. It can also create links to serve MATERIAL DESIGN FOR BOOTSTRAP
from a CDN and works with no boilerplate code in your application.

## Installation

Installation using pip:

    pip install Flask-MDBootstrap
    

## Compatibility

This package is compatible Python versions 2.7, 3.4, 3.5 and 3.6.

## Usage

Here is an example:

    from flask_mdbootstrap import MDBootstrap
    
    [...]
    
    MDBootstrap(app)

This makes some new templates available, containing blank pages that include all
bootstrap resources, and have predefined blocks where you can put your content.