Package schrodinger :: Package trajectory :: Module proteininteractionsfinder

Module proteininteractionsfinder

A module of classes to analyze Desmond trajectories.

Please see the AnalysisTool documentation for a description of the API that handles interaction between AnalysisTool objects and schrodinger.trajectory.desmondsimulation.DesmondSimulation instances.

Type of interactions: 1) hbond b-b 2) hbond b-s 3) hbond s-s 4) hbond s-b 5) salt-bridge 6) pi-pi 7) pi-cation

Classes

ProteinProteinInteractionsFinder
A class which finds all protein-protein interactions.

Functions

str

res_str(r)
Returns: string tag of a residue

get_atom_residue_tags(st)
Returns: three structure-specific data structures:

Variables

degrees_per_rad = 57.2957795131

interaction_types = ['hbond_bb', 'hbond_ss', 'hbond_bs', 'hbon...

backbone_pdbatoms = [' H ', ' HA ', ' HA2', ' HA3', '1H ', '...

da_dict = {False: 's', True: 'b'}

__package__ = 'schrodinger.trajectory'

Function Details

Returns:

three structure-specific data structures:

Variables Details

Value:

['hbond_bb',
 'hbond_ss',
 'hbond_bs',
 'hbond_sb',
 'salt-bridge',
 'pi-pi',
 'pi-cat']

Value:

[' H  ',
 ' HA ',
 ' HA2',
 ' HA3',
 '1H  ',
 '2H  ',
 '3H  ',
 '1HA ',
...