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) – # TODO: Undocumented

• 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