mmtfPyspark.datasets.groupInteractionExtractor module¶

groupInteractionExtractor.py:

Creates a dataset of interactions of a specified group within a cutoff distance. Groups are specified by there Chemical Component identifier (residue name), e.g., “ZN”, “ATP”.

class groupInteractionExtractor(groupName, distance)[source]¶

Bases: object

Class that creates a dataset of interactions of a specifed gorup within a cutoff distance

Attributes

groupName	(str) name of the group to be analyzed
distance	(float) cutoff distance

Methods

get_dataset(structures) Returns a dataset of residues that interact with specified group within a specified cutoff distance

get_dataset(structures)[source]¶

Returns a dataset of residues that interact with specified group within a specified cutoff distance

Parameters:

Parameters:	structure : pythonRdd a set of PDB structures
Returns:	dataset dataset with interacting residue and atom information

structure : pythonRdd

a set of PDB structures

Returns:

dataset

dataset with interacting residue and atom information