An automatic ligand-based grid box size calculation tool for molecular docking.

Usage
╰─○ LaBOX.py [-l] <filename>

Argument
╰─○ Command description:
        -l  ligand filename (supported: pdb, pdbqt, sdf, mol2)
        -h  help
        -a  about
╰─○ Optional parameters:
        -s  scale factor (default is 2)
        -c  grid box center

Return
╰─○ Grid Box Center: X  {value} Y  {value} Z  {value}
    Grid Box Size  : W  {value} H  {value} D  {value}

NOTE: Values are rounded to 3 decimals at the end of calculation. Further testing will be performed to determine the optimal scale factor.

1. min() and max() were used to determine the minimum and maximum X, Y, Z atomic coordinate of a ligand.
2. Using the values in 1, statistics.mean() was used to determine the X, Y, Z coordinate of a gridbox center.
3. Using the values in 1, the abs(subtraction) between the minimum and maximum X, Y, Z coordinate was used to determine the size of gridbox in terms of width, length and depth.
4. Scale factor of 2 (default) was used to adjust the gridbox size based on values in 3.

If you encounter any bugs, please report the issue to https://github.com/RyanZR/labogrid/issues.

The script is licensed under MIT, see the LICENSE file for details.