A Python Library for detecting water box bubbles in structural files used in molecular simulations.
pip install bubblebuster==1.5
╭━━╮╱╱╱╭╮╱╭╮╱╭╮╱╱╱╭━━╮╱╱╱╱╱╱╭╮ ┃╭╮┃╱╱╱┃┃╱┃┃╱┃┃╱╱╱┃╭╮┃╱╱╱╱╱╭╯╰╮ ┃╰╯╰┳╮╭┫╰━┫╰━┫┃╭━━┫╰╯╰┳╮╭┳━┻╮╭╋━━┳━╮ ┃╭━╮┃┃┃┃╭╮┃╭╮┃┃┃┃━┫╭━╮┃┃┃┃━━┫┃┃┃━┫╭╯ ┃╰━╯┃╰╯┃╰╯┃╰╯┃╰┫┃━┫╰━╯┃╰╯┣━━┃╰┫┃━┫┃ ╰━━━┻━━┻━━┻━━┻━┻━━┻━━━┻━━┻━━┻━┻━━┻╯ ******** ***** ***** **** **** ****\\ **** **** \\ **** *** \\ *** *** ......\\................... *** *** .......\\........H.....H... *** *** ........\\........\.../.... *** *** ......\\........C=C..... *** *** ......\\....../...\.... *** ** .......\\....H.....H... ** ** ........\\............. ** ** ..........\\............ ** ** ............\\........... ** ** ...............\\.......... ** ** ................\\......... ** *** .................\\........ *** *** ..................\\....... *** *** ...................\\...... *** *** \\ *** *** \\ *** **** \\ **** **** **** **** **** ***** ***** ********* # 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/)