GitHub - astokely/bubblebuster: Bubblebuster is a Python Library for detecting water box bubbles in structural files used in molecular simulations.

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README		README
bubblebuster.toml		bubblebuster.toml
requirements.txt		requirements.txt
setup.cfg		setup.cfg
setup.py		setup.py

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# Bubblebuster 

Bubblebuster is a Python Library for detecting water box bubbles in structural 
files used in molecular simulations. 

## Installation

Use the package manager [pip](https://pip.pypa.io/en/stable/) to install bubblebuster.

```bash
pip install bubblebuster 
```

## Usage

```python
import bubblebuster

structure_box_properties = bubblebuster.periodic_box_properties(
    "trypsin_benzamidine.pdb", #system's structural filename
    "triclinic" #system's periodic box type
)

# Returns True if the system's water box has a bubble
structure_box_properties.has_bubble 

```

## License
[MIT](https://choosealicense.com/licenses/mit/)