peleffy.topology.rotamer.RotamerLibrary

class peleffy.topology.rotamer.RotamerLibrary(molecule)

It represents a set of rotamers found in the same molecule.

__init__(molecule)

It initiates a RotamerLibrary object.

Parameters

• molecule (An peleffy.topology.Molecule) – The Molecule object whose rotamer library will be generated

• Load a molecule and create its rotamer library template

• >>> from peleffy.topology import Molecule

• >>> from peleffy.topology import RotamerLibrary

• >>> molecule = Molecule(smiles=’CCCC’, name=’butane’, tag=’BUT’)

• >>> rotamer_library = RotamerLibrary(mol)

• >>> rotamer_library.to_file(‘butz’)

• Load a molecule and create its rotamer library template with

• a core constraint

• >>> from peleffy.topology import Molecule

• >>> from peleffy.topology import RotamerLibrary

• >>> molecule = Molecule(smiles=’CCCC’, name=’butane’, tag=’BUT’, – exclude_terminal_rotamers=False, core_constraints=[0, ])

• >>> rotamer_library = RotamerLibrary(mol)

• >>> rotamer_library.to_file(‘butz’)

to_file(path)

It writes this RotamerLibrary to a file.

Parameters

path (str) – Path to save the RotamerLibrary to

Attributes

molecule

The peleffy’s Molecule.