moleculekit.tools.crystalpacking module#

moleculekit.tools.crystalpacking.generateCrystalPacking(pdbid, hexagonal=False, visualize=False, viewerhandle=None)#

Generates the crystal packing of a PDB protein.

It is possible to inspect it immediately with the visualize option. It can only be generated if there is crystallographic information in the PDB entry.

Parameters:

  • pdbid (str) – ID from the Protein Databank

  • hexagonal (bool) – If True and the crystal space group is hexagonal, builds and returns the hexagonal unit cell (and, when visualizing, draws hexagonal unit cell boundaries) instead of the default rectangular cell.

  • visualize (bool) – If True, this function also visualizes the crystal packing

  • viewerhandle (VMD object, optional) – A specific viewer in which to visualize the molecule. If None it will use the current default viewer.

Returns:

mol – Molecule object with the crystal packing

Return type:

Molecule