Package schrodinger :: Package application :: Package bioluminate :: Module protein_protein_docking_shared

Module protein_protein_docking_shared

Classes

PIPERDistanceConstraintPair
Object used to store the pairs of residues and the allowable distaances between them that make up a piper distance constraint.

PIPERConstraint
Container for managing constraints

Functions

[hide private]

get_residues_for_asl(st, asl)
For a given input structure, st {schrodinger.Structure} and an asl expressions that defines a residue subset, asl {string}, return the list of residues that are in the asl expression.

Variables

[hide private]

NUMBER_OF_ROTATIONS = 70000

MAX_NUMBER_OF_ROTATIONS = 70000

MULTIMER_ROTATIONS = 9994

EXAMPLE_CONSTRAINTS_FILE = '\n[\n {\n "constraint_ty...

__package__ = 'schrodinger.application.bioluminate'

Function Details

[hide private]

get_residues_for_asl(st, asl)

For a given input structure, st {schrodinger.Structure} and an asl expressions that defines a residue subset, asl {string}, return the list of residues that are in the asl expression. This will be a list of tuples contraining the chain name {string} and the combination of residue number and inscode {string} of each residue Note: list is sorted to create more reproducible results

Variables Details

[hide private]

EXAMPLE_CONSTRAINTS_FILE

Value:

'''
[
    {
        "constraint_type" : "attraction",
        "asl" : "res.num 2-3",
        "protein_type"    : "receptor",
        "attraction"      : 2.0
    },
...