Skip to content
Snippets Groups Projects
Commit 2451a216 authored by Gerardo Tauriello's avatar Gerardo Tauriello
Browse files

SCHWED-876: Refactored reconstruct_sidechain to add consider_ligands flag

parent a76f54cb
No related branches found
No related tags found
No related merge requests found
...@@ -20,43 +20,7 @@ function: ...@@ -20,43 +20,7 @@ function:
.. literalinclude:: ../../../tests/doc/scripts/sidechain_reconstruct.py .. literalinclude:: ../../../tests/doc/scripts/sidechain_reconstruct.py
.. method:: Reconstruct(prot, keep_sidechains=False, build_disulfids, \ .. autofunction:: Reconstruct
rotamer_model="frm", consider_hbonds=True, \
rotamer_library=None)
The function takes a structure and reconstructs its sidechains given the input
parameters.
:param prot: Structure for sidechain reconstruction. Note, that the
sidechain reconstruction gets directly applied on the
structure itself.
:param keep_sidechains: Flag, whether complete sidechains in *prot* (i.e.
containing all required atoms) should be kept rigid
and directly be added to the frame.
:param build_disulfids: Flag, whether possible disulfid bonds should be
searched. If a disulfid bond is found, the two
participating cysteins are fixed and added to
the frame.
:param rotamer_model: Rotamer model to be used, can either be "frm" or "rrm"
:param consider_hbonds: Flag, whether hbonds should be evaluated in the energy
function. If set to False, no hydrogens will be built
when building rotamers and frame and the **add_polar_hydrogens**
flag won't have any consequences.
:param rotamer_library: A rotamer library to extract the
rotamers from.
:type prot: :class:`ost.mol.EntityHandle`
:type keep_sidechains: :class:`bool`
:type build_disulfids: :class:`bool`
:type rotamer_model: :class:`str`
:type consider_hbonds: :class:`bool`
:type rotamer_library: :class:`BBDepRotamerLib` / :class:`RotamerLib`
Sidechain Module Functionality Sidechain Module Functionality
......
This diff is collapsed.
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment