peleffy.topology.rotamer.Rotamer

class peleffy.topology.rotamer.Rotamer(index1, index2, resolution=30)

It represents the conformational space of a rotatable bond, discretized with a certain resolution.

__init__(index1, index2, resolution=30)

It initiates an Rotamer object.

Parameters

• atom1 (int) – The index of the first atom involved in the rotamer

• atom2 (int) – The index of the second atom involved in the rotamer

• resolution (float) – The resolution to discretize the rotamer’s conformational space

Attributes

index1	Rotamer’s atom1 index.
index2	Rotamer’s atom2 index.
resolution	Rotamer’s resolution.