OpenStructure
Data Structures | Functions
ost.mol.alg.ligand_scoring_base Namespace Reference

Data Structures

class  LigandScorer
 
class  NoSymmetryError
 
class  NoIsomorphicSymmetryError
 
class  TooManySymmetriesError
 
class  DisconnectedGraphError
 

Functions

def ComputeSymmetries (model_ligand, target_ligand, substructure_match=False, by_atom_index=False, return_symmetries=True, max_symmetries=1e6, model_graph=None, target_graph=None)
 

Function Documentation

◆ ComputeSymmetries()

def ost.mol.alg.ligand_scoring_base.ComputeSymmetries (   model_ligand,
  target_ligand,
  substructure_match = False,
  by_atom_index = False,
  return_symmetries = True,
  max_symmetries = 1e6,
  model_graph = None,
  target_graph = None 
)
Return a list of symmetries (isomorphisms) of the model onto the target
residues.

:param model_ligand: The model ligand
:type model_ligand: :class:`ost.mol.ResidueHandle` or
                    :class:`ost.mol.ResidueView`
:param target_ligand: The target ligand
:type target_ligand: :class:`ost.mol.ResidueHandle` or
                     :class:`ost.mol.ResidueView`
:param substructure_match: Set this to True to allow partial ligands
                           in the reference.
:type substructure_match: :class:`bool`
:param by_atom_index: Set this parameter to True if you need the symmetries
                      to refer to atom index (within the residue).
                      Otherwise, if False, the symmetries refer to atom
                      names.
:type by_atom_index: :class:`bool`
:type return_symmetries: If Truthy, return the mappings, otherwise simply
                         return True if a mapping is found (and raise if
                         no mapping is found). This is useful to quickly
                         find out if a mapping exist without the expensive
                         step to find all the mappings.
:type return_symmetries: :class:`bool`
:param max_symmetries: If more than that many isomorphisms exist, raise
  a :class:`TooManySymmetriesError`. This can only be assessed by
  generating at least that many isomorphisms and can take some time.
:type max_symmetries: :class:`int`
:raises: :class:`NoSymmetryError` when no symmetry can be found;
         :class:`NoIsomorphicSymmetryError` in case of isomorphic
         subgraph but *substructure_match* is False;
         :class:`TooManySymmetriesError` when more than `max_symmetries`
         isomorphisms are found; :class:`DisconnectedGraphError` if
         graph for *model_ligand*/*target_ligand* is disconnected.

Definition at line 1088 of file ligand_scoring_base.py.