BioSimSpace.Align.drawMapping

BioSimSpace.Align.drawMapping(molecule0, molecule1, mapping=None, property_map0={}, property_map1={})

Visualise the mapping between molecule0 and molecule1. This draws a 2D depiction of the two molecules side-by-side, with the mapped atoms from each molecule highlighted.

Parameters

• molecule0 (Molecule) – The molecule of interest. This is the molecule that will be drawn.

• molecule1 (Molecule) – The reference molecule against which the mapping is made.

• mapping (dict) – A dictionary mapping atoms in molecule0 to those in molecule1.

• property_map0 (dict) – A dictionary that maps “properties” in molecule0 to their user defined values. This allows the user to refer to properties with their own naming scheme, e.g. { “charge” : “my-charge” }

• property_map1 (dict) – A dictionary that maps “properties” in molecule1 to their user defined values.

Returns

image – An image of molecule0 with the mapping atoms highlighted.

Return type

IPython.core.display.Image