Biomolecular-Calculations

Calculation of Biomolecular Dimensions for AutoDock VINA Docking and Other Operations

Features

• Calculates grid size of a given PDB

• Using coordinates
• Adding spacing around the coordinates

• Calculates grid around selected residues

• Fitting the coordinates
• Adding spacing around the coordinates

Scripting

Current Development Script

Python 3.9.5

Future Improvements

• Conda environment integration
• Cross Platform Support (Currently being developed for windows platform)
• Commandline execution

Ref

https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/tutorials/pdbintro.html