Getting the contacts

All the information of the contacts between the query and the database will be handled using the target_system.contacts instance of the Contacts class that is automatically initialized at the beginning.

target_system.contacts # prolint2.Contacts object

target_system.contacts.contacts
# This is None if you have not computed or loaded any contact.
# Otherwise it is a numpy array of scipy.sparse matrices.

To compute the contacts you can use the compute() method defining the distance cutoff (in Angstroms) that you want to use for the determination of the contact (by default 7 Angstroms).

target_system.contacts.compute(cutoff=7)
# this will populate target_system.contacts.contacts