schrodinger.protein.rotamers module¶

A rotamer library which can be applied to protein sidechains.

A Rotamers object is initialized with an atom from a Structure object. Exceptions will be generated if there is no rotamer information for the residue correspoding to that atom or if the residue is incomplete. Once the Rotamers object is created it’s possible to iterate through the rotamers, to apply any of them or to restore the original geometry.

class schrodinger.protein.rotamers.Rotamers(st, atom)¶

Bases: object

Manages a rotamer library for a given residue type.

__init__(st, atom)¶: Initialize the Rotamer Library with respect to a given atom in the input structure ‘st’.

findChiAtoms(res, chi_index)¶: Return a list of atom numbers for the given Chi dihedral of the residue.

restore()¶: Restore the sidechain back to the original coordinates

property rotamers¶: A list of all the rotamers available for the current residue.